1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

C14H11ClN2O2S — CID 4985598

IUPAC1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H11ClN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeyCBYFTRBPUXVCOQ-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.81
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid

1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 4985598) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID4985598
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H11ClN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeyCBYFTRBPUXVCOQ-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 63276725
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35036040
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 25296363
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-[(4-chlorophenyl)methyl]-3-methyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 8762600
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9327444

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 4985598) is 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is CBYFTRBPUXVCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 306.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 4985598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).