4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide

C14H11BrN6O3 — CID 135619739

IUPAC4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)n(-c2ccccc2)n1
InChIInChI=1S/C14H11BrN6O3/c1-8-7-10(20(19-8)9-5-3-2-4-6-9)16-14(22)12-11(15)13(18-17-12)21(23)24/h2-7H,1H3,(H,16,22)(H,17,18)
InChIKeyKTJSFVJSZDGOLU-UHFFFAOYSA-N
MW391.19 g/mol
LogP2.83
Rot. Bonds4

About 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135619739) has the molecular formula C14H11BrN6O3 and a molecular weight of 391.19 g/mol. Its IUPAC name is 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135619739
Molecular FormulaC14H11BrN6O3
Molecular Weight391.19 g/mol
Exact Mass390.01
IUPAC Name4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)n(-c2ccccc2)n1
InChIInChI=1S/C14H11BrN6O3/c1-8-7-10(20(19-8)9-5-3-2-4-6-9)16-14(22)12-11(15)13(18-17-12)21(23)24/h2-7H,1H3,(H,16,22)(H,17,18)
InChIKeyKTJSFVJSZDGOLU-UHFFFAOYSA-N
XLogP2.83
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 52.83
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-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
2-chloro-3-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 138993742
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
3,4-dichloro-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 11791835
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3,5-dimethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 2359886
2-methoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 12735786
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446
2-chloro-4-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 139009806
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135619739) is 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide is Cc1cc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)n(-c2ccccc2)n1.
What is the InChIKey of 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is KTJSFVJSZDGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6O3/c1-8-7-10(20(19-8)9-5-3-2-4-6-9)16-14(22)12-11(15)13(18-17-12)21(23)24/h2-7H,1H3,(H,16,22)(H,17,18).
What are the key properties of 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 391.19 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135619739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).