1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid

C14H14N2O3 — CID 117399141

IUPAC1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid
SMILESCC1Cc2cccc(-c3cc(C(=O)O)nn3C)c2O1
InChIInChI=1S/C14H14N2O3/c1-8-6-9-4-3-5-10(13(9)19-8)12-7-11(14(17)18)15-16(12)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyBVTLOVVPJAQANE-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.11
Rot. Bonds2

About 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid

1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid (PubChem CID 117399141) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid
PubChem CID117399141
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid
SMILESCC1Cc2cccc(-c3cc(C(=O)O)nn3C)c2O1
InChIInChI=1S/C14H14N2O3/c1-8-6-9-4-3-5-10(13(9)19-8)12-7-11(14(17)18)15-16(12)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyBVTLOVVPJAQANE-UHFFFAOYSA-N
XLogP2.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)pyrazole-3-carboxylic acid
CID 117438500
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-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid
CID 117433583
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-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]pyrazole-3-carboxylic acid
CID 117459365
1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)pyrazole-3-carboxylic acid
CID 117431145
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723
7-(2,3-difluorophenyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 69108323
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid (CID 117399141) is 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid is CC1Cc2cccc(-c3cc(C(=O)O)nn3C)c2O1.
What is the InChIKey of 1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid?
The InChIKey is BVTLOVVPJAQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8-6-9-4-3-5-10(13(9)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-benzofuran-7-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)pyrazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.11, 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-benzofuran-7-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117399141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).