N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C20H18N4O2S — CID 90549959

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-24(2)20(26)15-9-7-14(8-10-15)5-3-11-21-19(25)17-13-16(22-23-17)18-6-4-12-27-18/h4,6-10,12-13H,11H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyUHSFTCMYBAESGC-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.62
Rot. Bonds4

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 90549959) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID90549959
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C20H18N4O2S/c1-24(2)20(26)15-9-7-14(8-10-15)5-3-11-21-19(25)17-13-16(22-23-17)18-6-4-12-27-18/h4,6-10,12-13H,11H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyUHSFTCMYBAESGC-UHFFFAOYSA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119499933
N-(2,2-dimethoxyethyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 91895150
methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
CID 131990251
N-[(3-methylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738810
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
N-(2-phenylpropyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738648
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957
N-[(4-methylsulfonylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 60511742
N-[1-(4-hydroxyphenyl)propylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 4298296
N-(1-hydroxypropan-2-yl)-N-methyl-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 109388243
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119652440
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 90549959) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is UHSFTCMYBAESGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-24(2)20(26)15-9-7-14(8-10-15)5-3-11-21-19(25)17-13-16(22-23-17)18-6-4-12-27-18/h4,6-10,12-13H,11H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90549959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).