3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide

C17H18N4O3 — CID 90550436

IUPAC3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cn(C)nc1OC
InChIInChI=1S/C17H18N4O3/c1-18-15(22)13-9-5-4-7-12(13)8-6-10-19-16(23)14-11-21(2)20-17(14)24-3/h4-5,7,9,11H,10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyXVJDKEWRFKPHCD-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.57
Rot. Bonds4

About 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide (PubChem CID 90550436) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
PubChem CID90550436
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cn(C)nc1OC
InChIInChI=1S/C17H18N4O3/c1-18-15(22)13-9-5-4-7-12(13)8-6-10-19-16(23)14-11-21(2)20-17(14)24-3/h4-5,7,9,11H,10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyXVJDKEWRFKPHCD-UHFFFAOYSA-N
XLogP0.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
CID 90550335
2-[3-[(4-methoxyphenyl)carbamoylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553632
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 115991498
N-[2-(2-cyanoanilino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091901
3-methoxy-1-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90551137
2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550227
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
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90550236
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-[3-[[2-(4-fluorophenyl)acetyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550373
N-methyl-2-[3-[[2-(4-methylphenoxy)acetyl]amino]prop-1-ynyl]benzamide
CID 90550364

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide (CID 90550436) is 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cn(C)nc1OC.
What is the InChIKey of 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
The InChIKey is XVJDKEWRFKPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-18-15(22)13-9-5-4-7-12(13)8-6-10-19-16(23)14-11-21(2)20-17(14)24-3/h4-5,7,9,11H,10H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90550436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).