1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide

C15H13BrN6O4 — CID 19271712

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C15H13BrN6O4/c1-26-14-6-11(22(24)25)2-3-12(14)18-15(23)13-4-5-20(19-13)9-21-8-10(16)7-17-21/h2-8H,9H2,1H3,(H,18,23)
InChIKeyODNOSWSVLPTTKH-UHFFFAOYSA-N
MW421.21 g/mol
LogP2.52
Rot. Bonds6

About 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19271712) has the molecular formula C15H13BrN6O4 and a molecular weight of 421.21 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19271712
Molecular FormulaC15H13BrN6O4
Molecular Weight421.21 g/mol
Exact Mass420.02
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C15H13BrN6O4/c1-26-14-6-11(22(24)25)2-3-12(14)18-15(23)13-4-5-20(19-13)9-21-8-10(16)7-17-21/h2-8H,9H2,1H3,(H,18,23)
InChIKeyODNOSWSVLPTTKH-UHFFFAOYSA-N
XLogP2.52
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19271789
N-(2,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4775157
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
N-(5-chloro-2-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4774967
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19271867
1-[(4-bromopyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19271850
N-(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4775215
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
1-[(4-bromopyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19271635
1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide (CID 19271712) is 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(Cn2cc(Br)cn2)n1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is ODNOSWSVLPTTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O4/c1-26-14-6-11(22(24)25)2-3-12(14)18-15(23)13-4-5-20(19-13)9-21-8-10(16)7-17-21/h2-8H,9H2,1H3,(H,18,23).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 421.21 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).