3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide

C21H17FN4O2 — CID 90550231

IUPAC3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H17FN4O2/c1-23-20(27)17-7-3-2-5-14(17)6-4-12-24-21(28)19-13-18(25-26-19)15-8-10-16(22)11-9-15/h2-3,5,7-11,13H,12H2,1H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyLDOWTGXCYLGQQG-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.36
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide (PubChem CID 90550231) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
PubChem CID90550231
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H17FN4O2/c1-23-20(27)17-7-3-2-5-14(17)6-4-12-24-21(28)19-13-18(25-26-19)15-8-10-16(22)11-9-15/h2-3,5,7-11,13H,12H2,1H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyLDOWTGXCYLGQQG-UHFFFAOYSA-N
XLogP2.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90550236
3-(4-fluorophenyl)-N-[3-(2-fluorophenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90547769
2-[3-[[2-(4-fluorophenyl)acetyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550373
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
2-[3-[(3,5-difluorophenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553735
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-indole-3-carboxamide
CID 90550420
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550453
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide (CID 90550231) is 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LDOWTGXCYLGQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-23-20(27)17-7-3-2-5-14(17)6-4-12-24-21(28)19-13-18(25-26-19)15-8-10-16(22)11-9-15/h2-3,5,7-11,13H,12H2,1H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90550231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).