3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

C17H22N4OS — CID 31533442

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C17H22N4OS/c1-13-16(14(2)21(19-13)9-4-8-18)5-6-17(22)20(3)11-15-7-10-23-12-15/h7,10,12H,4-6,9,11H2,1-3H3
InChIKeyYPWMTAPQRVYSSW-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.07
Rot. Bonds7

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (PubChem CID 31533442) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
PubChem CID31533442
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C17H22N4OS/c1-13-16(14(2)21(19-13)9-4-8-18)5-6-17(22)20(3)11-15-7-10-23-12-15/h7,10,12H,4-6,9,11H2,1-3H3
InChIKeyYPWMTAPQRVYSSW-UHFFFAOYSA-N
XLogP3.07
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 29650123
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-thiophen-3-ylacetamide
CID 31646009
2-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 72143662
1-Methyl-7-(thiophene-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile
CID 97515466
N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide
CID 40780397
1-(4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-(thiophen-2-yl)ethanone
CID 52907386
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 29650130
2-[3-Oxo-3-(1-pyrrolidinyl)propyl]-5-(3-thienylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 72844324
1-[4-[[5-(3-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 37399673
3-[4-[3-[4-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 38358738
2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 48653358
2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 48658437

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (CID 31533442) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The InChIKey is YPWMTAPQRVYSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-16(14(2)21(19-13)9-4-8-18)5-6-17(22)20(3)11-15-7-10-23-12-15/h7,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide has a molecular weight of 330.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 31533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).