1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile

C15H17N5S — CID 126947843

IUPAC1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCN(c3nc4c(s3)CCCC4)C2)c1
InChIInChI=1S/C15H17N5S/c16-7-11-8-17-20(9-11)12-5-6-19(10-12)15-18-13-3-1-2-4-14(13)21-15/h8-9,12H,1-6,10H2
InChIKeyWHALAHIOTJJPKP-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.54
Rot. Bonds2

About 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile

1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126947843) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126947843
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCN(c3nc4c(s3)CCCC4)C2)c1
InChIInChI=1S/C15H17N5S/c16-7-11-8-17-20(9-11)12-5-6-19(10-12)15-18-13-3-1-2-4-14(13)21-15/h8-9,12H,1-6,10H2
InChIKeyWHALAHIOTJJPKP-UHFFFAOYSA-N
XLogP2.54
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-cyanopyrazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126947868
1-[1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126948793
1-[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947839
3-[3-(4-cyanopyrazol-1-yl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 126947642
1-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947717
1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945517
1-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947693
1-cyclobutylpyrazole-4-carbonitrile
CID 105429045
1-(thian-4-yl)pyrazole-4-carbonitrile
CID 84733123
1-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947907
1-(1-tert-butylpiperidin-3-yl)pyrazole-4-carbonitrile
CID 105491775
1-(1-quinoxalin-2-ylazetidin-3-yl)pyrazole-4-carbonitrile
CID 126900803

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile (CID 126947843) is 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CCN(c3nc4c(s3)CCCC4)C2)c1.
What is the InChIKey of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is WHALAHIOTJJPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c16-7-11-8-17-20(9-11)12-5-6-19(10-12)15-18-13-3-1-2-4-14(13)21-15/h8-9,12H,1-6,10H2.
What are the key properties of 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile?
1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126947843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).