4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide

C14H15BrN4O3 — CID 135829976

IUPAC4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1n[nH]c([N+](=O)[O-])c1Br)c1ccc(C)cc1
InChIInChI=1S/C14H15BrN4O3/c1-3-10(9-6-4-8(2)5-7-9)16-14(20)12-11(15)13(18-17-12)19(21)22/h4-7,10H,3H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyQJPXBDYHTUXJSU-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.27
Rot. Bonds5

About 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135829976) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135829976
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Name4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1n[nH]c([N+](=O)[O-])c1Br)c1ccc(C)cc1
InChIInChI=1S/C14H15BrN4O3/c1-3-10(9-6-4-8(2)5-7-9)16-14(20)12-11(15)13(18-17-12)19(21)22/h4-7,10H,3H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyQJPXBDYHTUXJSU-UHFFFAOYSA-N
XLogP3.27
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
CID 19478382
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-amino-N-[1-(4-methylphenyl)propyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687239
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
CID 51562771
4-amino-5-methyl-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide
CID 62305713
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
N-[1-(4-methylphenyl)propyl]-1H-pyrrole-3-carboxamide
CID 131929450
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135619739
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19567782
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135829976) is 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide is CCC(NC(=O)c1n[nH]c([N+](=O)[O-])c1Br)c1ccc(C)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is QJPXBDYHTUXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-3-10(9-6-4-8(2)5-7-9)16-14(20)12-11(15)13(18-17-12)19(21)22/h4-7,10H,3H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 367.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).