1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid

C15H16N2O3 — CID 117433583

IUPAC1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid
SMILESCC1CCc2ccc(-c3cc(C(=O)O)nn3C)cc2O1
InChIInChI=1S/C15H16N2O3/c1-9-3-4-10-5-6-11(7-14(10)20-9)13-8-12(15(18)19)16-17(13)2/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyGBYAQNBNTGJFJS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.50
Rot. Bonds2

About 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid

1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid (PubChem CID 117433583) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid
PubChem CID117433583
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid
SMILESCC1CCc2ccc(-c3cc(C(=O)O)nn3C)cc2O1
InChIInChI=1S/C15H16N2O3/c1-9-3-4-10-5-6-11(7-14(10)20-9)13-8-12(15(18)19)16-17(13)2/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyGBYAQNBNTGJFJS-UHFFFAOYSA-N
XLogP2.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid (CID 117433583) is 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid is CC1CCc2ccc(-c3cc(C(=O)O)nn3C)cc2O1.
What is the InChIKey of 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid?
The InChIKey is GBYAQNBNTGJFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-3-4-10-5-6-11(7-14(10)20-9)13-8-12(15(18)19)16-17(13)2/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.50, 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-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117433583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).