1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene

C17H14F3N3O — CID 159796850

IUPAC1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene
SMILESCn1cc(C(N)=O)cn1.Fc1cc(-c2ccccc2)cc(F)c1F
InChIInChI=1S/C12H7F3.C5H7N3O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-8-3-4(2-7-8)5(6)9/h1-7H;2-3H,1H3,(H2,6,9)
InChIKeyNJGZMNSNBGIFGJ-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.29
Rot. Bonds2

About 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene

1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene (PubChem CID 159796850) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene.

Molecular Properties

Compound Name1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene
PubChem CID159796850
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene
SMILESCn1cc(C(N)=O)cn1.Fc1cc(-c2ccccc2)cc(F)c1F
InChIInChI=1S/C12H7F3.C5H7N3O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-8-3-4(2-7-8)5(6)9/h1-7H;2-3H,1H3,(H2,6,9)
InChIKeyNJGZMNSNBGIFGJ-UHFFFAOYSA-N
XLogP3.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1502164
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 1225887
N-[(2,6-difluorophenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168290075
US10617680, Example 149
CID 135355382
N-(2-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225332
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine
CID 45251125
1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine
CID 70783329
N-[(2-fluoro-4-methylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 172450218
N-benzyl-1-methylpyrazole-4-carboxamide
CID 8201674
N-[1-(4-fluorophenyl)cyclopentyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 16668191
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 31714223
N-benzyl-N,1-dimethylpyrazole-4-carboxamide
CID 39969342

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene?
The IUPAC name of 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene (CID 159796850) is 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene.
What is the SMILES notation for 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene?
The canonical SMILES for 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene is Cn1cc(C(N)=O)cn1.Fc1cc(-c2ccccc2)cc(F)c1F.
What is the InChIKey of 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene?
The InChIKey is NJGZMNSNBGIFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3.C5H7N3O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-8-3-4(2-7-8)5(6)9/h1-7H;2-3H,1H3,(H2,6,9).
What are the key properties of 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene?
1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene has a molecular weight of 333.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene is sourced from PubChem (CID 159796850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).