N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide

C14H9BrCl2N6O3 — CID 135803627

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9BrCl2N6O3/c15-8-6-22(5-7-3-1-2-4-9(7)16)21-12(8)18-14(24)11-10(17)13(20-19-11)23(25)26/h1-4,6H,5H2,(H,19,20)(H,18,21,24)
InChIKeyCXJSIOAHFPEURI-UHFFFAOYSA-N
MW460.08 g/mol
LogP3.88
Rot. Bonds5

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803627) has the molecular formula C14H9BrCl2N6O3 and a molecular weight of 460.08 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803627
Molecular FormulaC14H9BrCl2N6O3
Molecular Weight460.08 g/mol
Exact Mass457.93
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9BrCl2N6O3/c15-8-6-22(5-7-3-1-2-4-9(7)16)21-12(8)18-14(24)11-10(17)13(20-19-11)23(25)26/h1-4,6H,5H2,(H,19,20)(H,18,21,24)
InChIKeyCXJSIOAHFPEURI-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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267965
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19287050
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803392
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135454659
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide (CID 135803627) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is CXJSIOAHFPEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N6O3/c15-8-6-22(5-7-3-1-2-4-9(7)16)21-12(8)18-14(24)11-10(17)13(20-19-11)23(25)26/h1-4,6H,5H2,(H,19,20)(H,18,21,24).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-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 N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).