1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C23H21BrN6O5 — CID 19264390

IUPAC1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21BrN6O5/c1-14-22(24)15(2)29(26-14)13-28-9-8-19(27-28)23(31)25-16-10-17(30(32)33)12-18(11-16)35-21-7-5-4-6-20(21)34-3/h4-12H,13H2,1-3H3,(H,25,31)
InChIKeyQRTOJTOIHSPPSD-UHFFFAOYSA-N
MW541.36 g/mol
LogP4.93
Rot. Bonds8

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19264390) has the molecular formula C23H21BrN6O5 and a molecular weight of 541.36 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19264390
Molecular FormulaC23H21BrN6O5
Molecular Weight541.36 g/mol
Exact Mass540.08
IUPAC Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21BrN6O5/c1-14-22(24)15(2)29(26-14)13-28-9-8-19(27-28)23(31)25-16-10-17(30(32)33)12-18(11-16)35-21-7-5-4-6-20(21)34-3/h4-12H,13H2,1-3H3,(H,25,31)
InChIKeyQRTOJTOIHSPPSD-UHFFFAOYSA-N
XLogP4.93
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265031
3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462278
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270538
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517005
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19264387
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269036
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19264390) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is QRTOJTOIHSPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O5/c1-14-22(24)15(2)29(26-14)13-28-9-8-19(27-28)23(31)25-16-10-17(30(32)33)12-18(11-16)35-21-7-5-4-6-20(21)34-3/h4-12H,13H2,1-3H3,(H,25,31).
What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 541.36 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).