1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid

C14H14N2O2S — CID 117438500

IUPAC1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)nn2C)S1
InChIInChI=1S/C14H14N2O2S/c1-8-6-10-9(4-3-5-13(10)19-8)12-7-11(14(17)18)15-16(12)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPGNRZUFSIPOJRJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.82
Rot. Bonds2

About 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid

1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid (PubChem CID 117438500) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid
PubChem CID117438500
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid
SMILESCC1Cc2c(cccc2-c2cc(C(=O)O)nn2C)S1
InChIInChI=1S/C14H14N2O2S/c1-8-6-10-9(4-3-5-13(10)19-8)12-7-11(14(17)18)15-16(12)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPGNRZUFSIPOJRJ-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid
CID 117399141
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CID 117431145
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid
CID 117457489
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 117494123
5-(2-methoxy-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117495273
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid (CID 117438500) is 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid is CC1Cc2c(cccc2-c2cc(C(=O)O)nn2C)S1.
What is the InChIKey of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is PGNRZUFSIPOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-6-10-9(4-3-5-13(10)19-8)12-7-11(14(17)18)15-16(12)2/h3-5,7-8H,6H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117438500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).