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

C14H11BrN6O3 — CID 19271789

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrN6O3/c15-10-7-16-20(8-10)9-19-6-5-12(18-19)14(22)17-11-3-1-2-4-13(11)21(23)24/h1-8H,9H2,(H,17,22)
InChIKeyQWWYOHBGVCAVQJ-UHFFFAOYSA-N
MW391.19 g/mol
LogP2.51
Rot. Bonds5

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

1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19271789) has the molecular formula C14H11BrN6O3 and a molecular weight of 391.19 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19271789
Molecular FormulaC14H11BrN6O3
Molecular Weight391.19 g/mol
Exact Mass390.01
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrN6O3/c15-10-7-16-20(8-10)9-19-6-5-12(18-19)14(22)17-11-3-1-2-4-13(11)21(23)24/h1-8H,9H2,(H,17,22)
InChIKeyQWWYOHBGVCAVQJ-UHFFFAOYSA-N
XLogP2.51
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenylpyrazole-3-carboxamide
CID 19271719
1-[(4-bromopyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19271635
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
1-[(4-bromopyrazol-1-yl)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19271730
4-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19271889
1-[(4-bromopyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19271850
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271803
4-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19271796
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274083
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19271709
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide (CID 19271789) is 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])c1ccn(Cn2cc(Br)cn2)n1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is QWWYOHBGVCAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6O3/c15-10-7-16-20(8-10)9-19-6-5-12(18-19)14(22)17-11-3-1-2-4-13(11)21(23)24/h1-8H,9H2,(H,17,22).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 391.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).