1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

C23H25ClN6OS — CID 55484006

IUPAC1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3nnc4n3CCCCC4)cc12
InChIInChI=1S/C23H25ClN6OS/c1-15-17-13-19(32-23(17)30(28-15)14-16-7-4-5-8-18(16)24)22(31)25-11-10-21-27-26-20-9-3-2-6-12-29(20)21/h4-5,7-8,13H,2-3,6,9-12,14H2,1H3,(H,25,31)
InChIKeyIWGFUJSQCOZNMD-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.40
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55484006) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55484006
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3nnc4n3CCCCC4)cc12
InChIInChI=1S/C23H25ClN6OS/c1-15-17-13-19(32-23(17)30(28-15)14-16-7-4-5-8-18(16)24)22(31)25-11-10-21-27-26-20-9-3-2-6-12-29(20)21/h4-5,7-8,13H,2-3,6,9-12,14H2,1H3,(H,25,31)
InChIKeyIWGFUJSQCOZNMD-UHFFFAOYSA-N
XLogP4.40
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86935578
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
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
5-(3,5-dichlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
CID 51119517
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
1-[(2-chlorophenyl)methyl]-3-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 16588011
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
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 55484006) is 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3nnc4n3CCCCC4)cc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is IWGFUJSQCOZNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-15-17-13-19(32-23(17)30(28-15)14-16-7-4-5-8-18(16)24)22(31)25-11-10-21-27-26-20-9-3-2-6-12-29(20)21/h4-5,7-8,13H,2-3,6,9-12,14H2,1H3,(H,25,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55484006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).