3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

C22H19ClN6OS — CID 112772629

IUPAC3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)C(C#N)c3nnc4n3CCCCC4)cc12
InChIInChI=1S/C22H19ClN6OS/c1-13-16-11-18(31-22(16)29(27-13)15-8-6-14(23)7-9-15)20(30)17(12-24)21-26-25-19-5-3-2-4-10-28(19)21/h6-9,11,17H,2-5,10H2,1H3
InChIKeyNVVLEKOCTABTQN-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.86
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (PubChem CID 112772629) has the molecular formula C22H19ClN6OS and a molecular weight of 450.96 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
PubChem CID112772629
Molecular FormulaC22H19ClN6OS
Molecular Weight450.96 g/mol
Exact Mass450.10
IUPAC Name3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)C(C#N)c3nnc4n3CCCCC4)cc12
InChIInChI=1S/C22H19ClN6OS/c1-13-16-11-18(31-22(16)29(27-13)15-8-6-14(23)7-9-15)20(30)17(12-24)21-26-25-19-5-3-2-4-10-28(19)21/h6-9,11,17H,2-5,10H2,1H3
InChIKeyNVVLEKOCTABTQN-UHFFFAOYSA-N
XLogP4.86
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile with MolForge

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Related Compounds

3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 112821794
1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588
1-(4-chlorophenyl)-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 947337
1-(2-chlorophenyl)-3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 4028773
(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 94809621
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2018052
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119616799
(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 94870560
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methylpiperazin-1-yl)methanone
CID 119579939
(2R)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128793
(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128794
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 2022597

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (CID 112772629) is 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)C(C#N)c3nnc4n3CCCCC4)cc12.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The InChIKey is NVVLEKOCTABTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6OS/c1-13-16-11-18(31-22(16)29(27-13)15-8-6-14(23)7-9-15)20(30)17(12-24)21-26-25-19-5-3-2-4-10-28(19)21/h6-9,11,17H,2-5,10H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile has a molecular weight of 450.96 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is sourced from PubChem (CID 112772629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).