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

C26H23ClN6OS — CID 4028773

IUPAC1-(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
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc12
InChIInChI=1S/C26H23ClN6OS/c1-16-19-15-22(35-26(19)33(31-16)21-8-5-4-7-20(21)27)25(34)28-18-12-10-17(11-13-18)24-30-29-23-9-3-2-6-14-32(23)24/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,28,34)
InChIKeyCNJBZSIKUUBHMS-UHFFFAOYSA-N
MW503.03 g/mol
LogP6.29
Rot. Bonds4

About 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

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 (PubChem CID 4028773) has the molecular formula C26H23ClN6OS and a molecular weight of 503.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID4028773
Molecular FormulaC26H23ClN6OS
Molecular Weight503.03 g/mol
Exact Mass502.13
IUPAC Name1-(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
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc12
InChIInChI=1S/C26H23ClN6OS/c1-16-19-15-22(35-26(19)33(31-16)21-8-5-4-7-20(21)27)25(34)28-18-12-10-17(11-13-18)24-30-29-23-9-3-2-6-14-32(23)24/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,28,34)
InChIKeyCNJBZSIKUUBHMS-UHFFFAOYSA-N
XLogP6.29
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1,3-dimethyl-N-[3-(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 41489717
1-(2-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16546983
1-(2-chlorophenyl)-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 16603401
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
1-(2-chlorophenyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55515718
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24610172
1-(2-chlorophenyl)-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119503929
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
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120944170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is CNJBZSIKUUBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6OS/c1-16-19-15-22(35-26(19)33(31-16)21-8-5-4-7-20(21)27)25(34)28-18-12-10-17(11-13-18)24-30-29-23-9-3-2-6-14-32(23)24/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 503.03 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4028773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).