1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea

C16H21N5O4 — CID 140883251

IUPAC1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
SMILESCON=C(C)C1(N(O)C(=O)N(C)C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C16H21N5O4/c1-11-16(12(2)18-25-5,21(24)15(23)19(3)4)14(22)20(17-11)13-9-7-6-8-10-13/h6-10,24H,1-5H3
InChIKeyAMYPVTRIXZCFCO-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.54
Rot. Bonds4

About 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea

1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea (PubChem CID 140883251) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
PubChem CID140883251
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
SMILESCON=C(C)C1(N(O)C(=O)N(C)C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C16H21N5O4/c1-11-16(12(2)18-25-5,21(24)15(23)19(3)4)14(22)20(17-11)13-9-7-6-8-10-13/h6-10,24H,1-5H3
InChIKeyAMYPVTRIXZCFCO-UHFFFAOYSA-N
XLogP1.54
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 140883259
[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 118537919
4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
CID 123992447
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one
CID 129252466
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
(4R)-4-[(3-chlorophenyl)methyl]-5-methyl-4-[(Z)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
CID 57381239
methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
CID 100822874
5-(dimethylamino)-4,4-dihydroxy-2-phenylpyrazol-3-one
CID 15413209

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea?
The IUPAC name of 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea (CID 140883251) is 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea.
What is the SMILES notation for 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea?
The canonical SMILES for 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea is CON=C(C)C1(N(O)C(=O)N(C)C)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea?
The InChIKey is AMYPVTRIXZCFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-11-16(12(2)18-25-5,21(24)15(23)19(3)4)14(22)20(17-11)13-9-7-6-8-10-13/h6-10,24H,1-5H3.
What are the key properties of 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea?
1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea has a molecular weight of 347.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea is sourced from PubChem (CID 140883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).