N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide

C14H16N4O3 — CID 71824213

IUPACN-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-2-3-8-15-14(19)12-9-16-17-13(12)10-4-6-11(7-5-10)18(20)21/h4-7,9H,2-3,8H2,1H3,(H,15,19)(H,16,17)
InChIKeyZFJQSUPCPANYJB-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.51
Rot. Bonds6

About N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide

N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 71824213) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
PubChem CID71824213
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3/c1-2-3-8-15-14(19)12-9-16-17-13(12)10-4-6-11(7-5-10)18(20)21/h4-7,9H,2-3,8H2,1H3,(H,15,19)(H,16,17)
InChIKeyZFJQSUPCPANYJB-UHFFFAOYSA-N
XLogP2.51
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-cyclopropyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824219
5-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 71824185
N-butyl-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824151
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
N-(3-aminopropyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide;hydrochloride
CID 119405997
5-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824428
N-[1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824160
N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 95795239
7-[[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]amino]heptanoic acid
CID 119227287
5-(4-chlorophenyl)-N-(3-propan-2-yloxypropyl)-1H-pyrazole-4-carboxamide
CID 30544747
methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate
CID 29493001
3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 43354670

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide (CID 71824213) is N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide is CCCCNC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is ZFJQSUPCPANYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-3-8-15-14(19)12-9-16-17-13(12)10-4-6-11(7-5-10)18(20)21/h4-7,9H,2-3,8H2,1H3,(H,15,19)(H,16,17).
What are the key properties of N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71824213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).