N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide

C18H16N4OS — CID 2529430

IUPACN-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccs2)n1
InChIInChI=1S/C18H16N4OS/c19-9-5-10-22-13-15(17(21-22)16-8-4-11-24-16)18(23)20-12-14-6-2-1-3-7-14/h1-4,6-8,11,13H,5,10,12H2,(H,20,23)
InChIKeyVNMJBEQRCBRRHX-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.46
Rot. Bonds6

About N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide

N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2529430) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2529430
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccs2)n1
InChIInChI=1S/C18H16N4OS/c19-9-5-10-22-13-15(17(21-22)16-8-4-11-24-16)18(23)20-12-14-6-2-1-3-7-14/h1-4,6-8,11,13H,5,10,12H2,(H,20,23)
InChIKeyVNMJBEQRCBRRHX-UHFFFAOYSA-N
XLogP3.46
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
CID 620226
1-(2-Cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529482
phenyl[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814851
Morpholin-4-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2140148
(4-Phenylpiperazin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2312348
N-(2-morpholin-4-ylethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2327183
N-[4-(dimethylamino)phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2336084
1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
1-phenyl-N-(pyridin-4-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 5161671
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
5-(1-benzyl-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10470023
N-hydroxy-5-(1-phenethyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 11723098

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2529430) is N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide is N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccs2)n1.
What is the InChIKey of N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is VNMJBEQRCBRRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-9-5-10-22-13-15(17(21-22)16-8-4-11-24-16)18(23)20-12-14-6-2-1-3-7-14/h1-4,6-8,11,13H,5,10,12H2,(H,20,23).
What are the key properties of N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2529430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).