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

C21H18N4O2 — CID 90550236

IUPACN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H18N4O2/c1-22-20(26)17-12-6-5-8-15(17)11-7-13-23-21(27)19-14-18(24-25-19)16-9-3-2-4-10-16/h2-6,8-10,12,14H,13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyNHVNMMPENOCMQG-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.22
Rot. Bonds4

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

N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 90550236) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID90550236
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H18N4O2/c1-22-20(26)17-12-6-5-8-15(17)11-7-13-23-21(27)19-14-18(24-25-19)16-9-3-2-4-10-16/h2-6,8-10,12,14H,13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyNHVNMMPENOCMQG-UHFFFAOYSA-N
XLogP2.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.22
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

3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90550231
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-[(2-methylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 8889561
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-indole-3-carboxamide
CID 90550420
N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
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 N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 90550236) is N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is NHVNMMPENOCMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-22-20(26)17-12-6-5-8-15(17)11-7-13-23-21(27)19-14-18(24-25-19)16-9-3-2-4-10-16/h2-6,8-10,12,14H,13H2,1H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90550236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).