2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile

C13H13N3S — CID 121213738

IUPAC2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile
SMILESN#CCc1cn(CC2CC2)nc1-c1cccs1
InChIInChI=1S/C13H13N3S/c14-6-5-11-9-16(8-10-3-4-10)15-13(11)12-2-1-7-17-12/h1-2,7,9-10H,3-5,8H2
InChIKeyGRPJOTFIMBBESG-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.09
Rot. Bonds4

About 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile

2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile (PubChem CID 121213738) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile
PubChem CID121213738
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile
SMILESN#CCc1cn(CC2CC2)nc1-c1cccs1
InChIInChI=1S/C13H13N3S/c14-6-5-11-9-16(8-10-3-4-10)15-13(11)12-2-1-7-17-12/h1-2,7,9-10H,3-5,8H2
InChIKeyGRPJOTFIMBBESG-UHFFFAOYSA-N
XLogP3.09
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2998304
CID 2998304
1,6,8-Trimethyl-1,4-dihydro-5,7-dithia-1,2-diaza-as-indacene
CID 10220333
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
1-[(1,3-Dimethyl-1H-pyrazol-4-YL)methyl]-2-(3-methylthiophen-2-YL)azepane
CID 46366472
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-2-thienyl)azepane
CID 46366473
1-[(3-Fluorophenyl)methyl]-4-phenyl-3-thiophen-2-ylpyrazole
CID 177651802
(Z)-Benzyl({[1-phenyl-3-(thiophen-2-YL)-1H-pyrazol-4-YL]methylidene})amine
CID 740213
(E)-N-{[1-Phenyl-3-(thiophen-2-YL)-1H-pyrazol-4-YL]methylidene}hydroxylamine
CID 9586159
1-Phenyl-3-(2-thienyl)pyrazole-4-carbonitrile
CID 1087050
4-{(Z)-1-cyano-2-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]ethenyl}benzonitrile
CID 2217776
3-{(Z)-1-cyano-2-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]ethenyl}benzonitrile
CID 2235228
1-(Cyclohexylmethyl)-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651076

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile (CID 121213738) is 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile is N#CCc1cn(CC2CC2)nc1-c1cccs1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile?
The InChIKey is GRPJOTFIMBBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-6-5-11-9-16(8-10-3-4-10)15-13(11)12-2-1-7-17-12/h1-2,7,9-10H,3-5,8H2.
What are the key properties of 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile?
2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile has a molecular weight of 243.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 121213738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).