2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile

C18H16N4S — CID 82587545

IUPAC2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2nc(-c3cccs3)c3c2CCNC3)cc1
InChIInChI=1S/C18H16N4S/c19-9-7-13-3-5-14(6-4-13)22-16-8-10-20-12-15(16)18(21-22)17-2-1-11-23-17/h1-6,11,20H,7-8,10,12H2
InChIKeyLSAITHZEXQIBHP-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.31
Rot. Bonds3

About 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile

2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile (PubChem CID 82587545) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
PubChem CID82587545
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2nc(-c3cccs3)c3c2CCNC3)cc1
InChIInChI=1S/C18H16N4S/c19-9-7-13-3-5-14(6-4-13)22-16-8-10-20-12-15(16)18(21-22)17-2-1-11-23-17/h1-6,11,20H,7-8,10,12H2
InChIKeyLSAITHZEXQIBHP-UHFFFAOYSA-N
XLogP3.31
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile with MolForge

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Related Compounds

2-[4-(5-methyl-3-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
CID 110458897
2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
CID 82587023
1-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587515
2-[4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11314587
3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925292
1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
4-thiophen-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 82043862
2,4-diphenyl-5-thiophen-2-ylpyrazole-3-carbonitrile
CID 14000355
1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole
CID 121214628
2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid
CID 110459050
1-(4-bromophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586524
2-[1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazol-4-yl]acetonitrile
CID 121213738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile (CID 82587545) is 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2nc(-c3cccs3)c3c2CCNC3)cc1.
What is the InChIKey of 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
The InChIKey is LSAITHZEXQIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c19-9-7-13-3-5-14(6-4-13)22-16-8-10-20-12-15(16)18(21-22)17-2-1-11-23-17/h1-6,11,20H,7-8,10,12H2.
What are the key properties of 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile?
2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile has a molecular weight of 320.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 82587545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).