4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

C14H13F3N4O3 — CID 1257544

IUPAC4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)10-3-1-4-11(7-10)19-13(22)5-2-6-20-9-12(8-18-20)21(23)24/h1,3-4,7-9H,2,5-6H2,(H,19,22)
InChIKeyBUUZGVSVEOVNJW-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.23
Rot. Bonds6

About 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 1257544) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID1257544
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)10-3-1-4-11(7-10)19-13(22)5-2-6-20-9-12(8-18-20)21(23)24/h1,3-4,7-9H,2,5-6H2,(H,19,22)
InChIKeyBUUZGVSVEOVNJW-UHFFFAOYSA-N
XLogP3.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
N-{4-nitrophenyl}-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 5183063
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 132227454
N-(6-fluoro-3-pyridinyl)-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 168282187
1-methyl-N-(3-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 747864
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-benzyl-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916308
1-(2-Fluorobenzyl)-4-nitro-1H-pyrazole
CID 573054
N-benzyl-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 757109

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 1257544) is 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1cc([N+](=O)[O-])cn1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is BUUZGVSVEOVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c15-14(16,17)10-3-1-4-11(7-10)19-13(22)5-2-6-20-9-12(8-18-20)21(23)24/h1,3-4,7-9H,2,5-6H2,(H,19,22).
What are the key properties of 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 342.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 1257544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).