1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide

C18H15ClN4OS2 — CID 2091496

IUPAC1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1
InChIInChI=1S/C18H15ClN4OS2/c1-10-8-20-18(25-10)21-16(24)15-7-13-11(2)22-23(17(13)26-15)9-12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21,24)
InChIKeyOWELVMUCDQLPAH-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.13
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2091496) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2091496
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC Name1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1
InChIInChI=1S/C18H15ClN4OS2/c1-10-8-20-18(25-10)21-16(24)15-7-13-11(2)22-23(17(13)26-15)9-12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21,24)
InChIKeyOWELVMUCDQLPAH-UHFFFAOYSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 2091496) is 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is OWELVMUCDQLPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c1-10-8-20-18(25-10)21-16(24)15-7-13-11(2)22-23(17(13)26-15)9-12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21,24).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2091496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).