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

C14H10BrClN6O3 — CID 135829892

IUPAC4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H10BrClN6O3/c15-11-12(18-19-13(11)22(24)25)14(23)17-10-5-6-21(20-10)7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H,18,19)(H,17,20,23)
InChIKeyWZBGQKLJDGTKKV-UHFFFAOYSA-N
MW425.63 g/mol
LogP3.23
Rot. Bonds5

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

4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135829892) has the molecular formula C14H10BrClN6O3 and a molecular weight of 425.63 g/mol. Its IUPAC name is 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135829892
Molecular FormulaC14H10BrClN6O3
Molecular Weight425.63 g/mol
Exact Mass423.97
IUPAC Name4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H10BrClN6O3/c15-11-12(18-19-13(11)22(24)25)14(23)17-10-5-6-21(20-10)7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H,18,19)(H,17,20,23)
InChIKeyWZBGQKLJDGTKKV-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

4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803392
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803586
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508570
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
N-(1-benzylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135770931
2-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283683
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135829892) is 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is WZBGQKLJDGTKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN6O3/c15-11-12(18-19-13(11)22(24)25)14(23)17-10-5-6-21(20-10)7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H,18,19)(H,17,20,23).
What are the key properties of 4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-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-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).