4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide

C12H14BrClN6O3 — CID 135803366

IUPAC4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c(C)c1Cl
InChIInChI=1S/C12H14BrClN6O3/c1-6-9(14)7(2)19(18-6)5-3-4-15-12(21)10-8(13)11(17-16-10)20(22)23/h3-5H2,1-2H3,(H,15,21)(H,16,17)
InChIKeyJITCWQKQCZZXLB-UHFFFAOYSA-N
MW405.64 g/mol
LogP2.37
Rot. Bonds6

About 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803366) has the molecular formula C12H14BrClN6O3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803366
Molecular FormulaC12H14BrClN6O3
Molecular Weight405.64 g/mol
Exact Mass404.00
IUPAC Name4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c(C)c1Cl
InChIInChI=1S/C12H14BrClN6O3/c1-6-9(14)7(2)19(18-6)5-3-4-15-12(21)10-8(13)11(17-16-10)20(22)23/h3-5H2,1-2H3,(H,15,21)(H,16,17)
InChIKeyJITCWQKQCZZXLB-UHFFFAOYSA-N
XLogP2.37
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803657
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511046
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135706763
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803366) is 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1nn(CCCNC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c(C)c1Cl.
What is the InChIKey of 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is JITCWQKQCZZXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN6O3/c1-6-9(14)7(2)19(18-6)5-3-4-15-12(21)10-8(13)11(17-16-10)20(22)23/h3-5H2,1-2H3,(H,15,21)(H,16,17).
What are the key properties of 4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 405.64 g/mol, XLogP of 2.37, 6 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-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).