3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid

C15H16N2O3 — CID 82871618

IUPAC3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)COc3ccccc3C2)n1
InChIInChI=1S/C15H16N2O3/c1-17-7-6-12(16-17)9-15(14(18)19)8-11-4-2-3-5-13(11)20-10-15/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyUFAFVEFFIPFXKS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.67
Rot. Bonds3

About 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid

3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 82871618) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
PubChem CID82871618
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)COc3ccccc3C2)n1
InChIInChI=1S/C15H16N2O3/c1-17-7-6-12(16-17)9-15(14(18)19)8-11-4-2-3-5-13(11)20-10-15/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyUFAFVEFFIPFXKS-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 82871964
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429352
3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65406792
3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65407559
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429351
3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428492
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
2-[(1-methylpyrazol-3-yl)methyl]-1,3-dihydroinden-2-ol
CID 82870413
3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
CID 107902547

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid (CID 82871618) is 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid is Cn1ccc(CC2(C(=O)O)COc3ccccc3C2)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is UFAFVEFFIPFXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-7-6-12(16-17)9-15(14(18)19)8-11-4-2-3-5-13(11)20-10-15/h2-7H,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid?
3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 82871618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).