4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide

C14H10BrClN6O3 — CID 135803339

IUPAC4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H10BrClN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-10-3-1-2-8(4-10)6-21-7-9(16)5-17-21/h1-5,7H,6H2,(H,18,23)(H,19,20)
InChIKeyHDIFFMMBTGQJME-UHFFFAOYSA-N
MW425.63 g/mol
LogP3.23
Rot. Bonds5

About 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803339) has the molecular formula C14H10BrClN6O3 and a molecular weight of 425.63 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803339
Molecular FormulaC14H10BrClN6O3
Molecular Weight425.63 g/mol
Exact Mass423.97
IUPAC Name4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H10BrClN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-10-3-1-2-8(4-10)6-21-7-9(16)5-17-21/h1-5,7H,6H2,(H,18,23)(H,19,20)
InChIKeyHDIFFMMBTGQJME-UHFFFAOYSA-N
XLogP3.23
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508572
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479897
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803392
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
CID 19565652
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
4,5-dibromo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803339) is 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is HDIFFMMBTGQJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-10-3-1-2-8(4-10)6-21-7-9(16)5-17-21/h1-5,7H,6H2,(H,18,23)(H,19,20).
What are the key properties of 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 425.63 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).