(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C81H73Br4ClN10O7 — CID 172940959

IUPAC(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESC=C(C)c1cc(C)nn1C.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)c2ccccc12.Cc1cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)n(C)n1.O/N=C(\Cl)c1ccc(Br)c2ccccc12.O/N=C/c1ccc(Br)c2ccccc12.O=Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H21N3O3.C19H18BrN3O.C11H7BrClNO.C11H8BrNO.C11H7BrO.C8H12N2/c1-13-11-19(24(3)22-13)21(2)12-18(23-27-21)16-9-10-17(20(25)26-4)15-8-6-5-7-14(15)16;1-12-10-18(23(3)21-12)19(2)11-17(22-24-19)15-8-9-16(20)14-7-5-4-6-13(14)15;12-10-6-5-9(11(13)14-15)7-3-1-2-4-8(7)10;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-6(2)8-5-7(3)9-10(8)4/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3;1-6,15H;1-7,14H;1-7H;5H,1H2,2-4H3/b;;14-11-;13-7+;;
InChIKeyPXUURBZEENRFMR-CKANCNJTSA-N
MW1653.61 g/mol
LogP20.96
Rot. Bonds9

About (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 172940959) has the molecular formula C81H73Br4ClN10O7 and a molecular weight of 1653.61 g/mol. Its IUPAC name is (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Name(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID172940959
Molecular FormulaC81H73Br4ClN10O7
Molecular Weight1653.61 g/mol
Exact Mass1648.21
IUPAC Name(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESC=C(C)c1cc(C)nn1C.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)c2ccccc12.Cc1cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)n(C)n1.O/N=C(\Cl)c1ccc(Br)c2ccccc12.O/N=C/c1ccc(Br)c2ccccc12.O=Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H21N3O3.C19H18BrN3O.C11H7BrClNO.C11H8BrNO.C11H7BrO.C8H12N2/c1-13-11-19(24(3)22-13)21(2)12-18(23-27-21)16-9-10-17(20(25)26-4)15-8-6-5-7-14(15)16;1-12-10-18(23(3)21-12)19(2)11-17(22-24-19)15-8-9-16(20)14-7-5-4-6-13(14)15;12-10-6-5-9(11(13)14-15)7-3-1-2-4-8(7)10;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-6(2)8-5-7(3)9-10(8)4/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3;1-6,15H;1-7,14H;1-7H;5H,1H2,2-4H3/b;;14-11-;13-7+;;
InChIKeyPXUURBZEENRFMR-CKANCNJTSA-N
XLogP20.96
TPSA205.19 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.61
LogP ≤ 520.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalen-1-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 172966785
2-amino-N-(2,2,2-trifluoroethyl)acetamide;(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;4-bromo-3-methylbenzaldehyde;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 2-methyl-4-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoate;2-methyl-4-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
CID 172973131
3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 157308159
2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;ethyl 2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoate
CID 157822064
3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoate
CID 158250794
3-(4-bromo-3-methylphenyl)-5-[1-(methoxymethyl)-5-methylpyrazol-3-yl]-5-methyl-4H-1,2-oxazole;3-(4-bromo-3-methylphenyl)-5-[2-(methoxymethyl)-5-methylpyrazol-3-yl]-5-methyl-4H-1,2-oxazole;methyl 4-[5-[1-(methoxymethyl)-5-methylpyrazol-3-yl]-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate;methyl 4-[5-[2-(methoxymethyl)-5-methylpyrazol-3-yl]-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 159097972
3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 162004874

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 172940959) is (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is C=C(C)c1cc(C)nn1C.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)nn3C)C2)c2ccccc12.Cc1cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)n(C)n1.O/N=C(\Cl)c1ccc(Br)c2ccccc12.O/N=C/c1ccc(Br)c2ccccc12.O=Cc1ccc(Br)c2ccccc12.
What is the InChIKey of (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is PXUURBZEENRFMR-CKANCNJTSA-N. The full InChI is InChI=1S/C21H21N3O3.C19H18BrN3O.C11H7BrClNO.C11H8BrNO.C11H7BrO.C8H12N2/c1-13-11-19(24(3)22-13)21(2)12-18(23-27-21)16-9-10-17(20(25)26-4)15-8-6-5-7-14(15)16;1-12-10-18(23(3)21-12)19(2)11-17(22-24-19)15-8-9-16(20)14-7-5-4-6-13(14)15;12-10-6-5-9(11(13)14-15)7-3-1-2-4-8(7)10;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-6(2)8-5-7(3)9-10(8)4/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3;1-6,15H;1-7,14H;1-7H;5H,1H2,2-4H3/b;;14-11-;13-7+;;.
What are the key properties of (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
(1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 1653.61 g/mol, XLogP of 20.96, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-bromo-N-hydroxynaphthalene-1-carboximidoyl chloride;4-bromonaphthalene-1-carbaldehyde;3-(4-bromonaphthalen-1-yl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromonaphthalen-1-yl)methylidene]hydroxylamine;1,3-dimethyl-5-prop-1-en-2-ylpyrazole;methyl 4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 172940959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).