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

C14H9BrCl2N6O3 — CID 135803392

IUPAC4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9BrCl2N6O3/c15-10-11(19-20-13(10)23(25)26)14(24)18-12-9(17)6-22(21-12)5-7-1-3-8(16)4-2-7/h1-4,6H,5H2,(H,19,20)(H,18,21,24)
InChIKeyWKWWHNBGOYGJJE-UHFFFAOYSA-N
MW460.08 g/mol
LogP3.88
Rot. Bonds5

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

4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803392) has the molecular formula C14H9BrCl2N6O3 and a molecular weight of 460.08 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803392
Molecular FormulaC14H9BrCl2N6O3
Molecular Weight460.08 g/mol
Exact Mass457.93
IUPAC Name4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9BrCl2N6O3/c15-10-11(19-20-13(10)23(25)26)14(24)18-12-9(17)6-22(21-12)5-7-1-3-8(16)4-2-7/h1-4,6H,5H2,(H,19,20)(H,18,21,24)
InChIKeyWKWWHNBGOYGJJE-UHFFFAOYSA-N
XLogP3.88
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.08
LogP ≤ 53.88
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
4,5-dibromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19284303
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803627
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509493
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476478
2,4-dichloro-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407398
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803392) is 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is WKWWHNBGOYGJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N6O3/c15-10-11(19-20-13(10)23(25)26)14(24)18-12-9(17)6-22(21-12)5-7-1-3-8(16)4-2-7/h1-4,6H,5H2,(H,19,20)(H,18,21,24).
What are the key properties of 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 460.08 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).