5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid

C14H14N2O3 — CID 117399136

IUPAC5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1)CCOC2
InChIInChI=1S/C14H14N2O3/c1-16-13(7-12(15-16)14(17)18)10-2-3-11-8-19-5-4-9(11)6-10/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyQCWALNNRHYAGFI-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.86
Rot. Bonds2

About 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid

5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117399136) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117399136
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1)CCOC2
InChIInChI=1S/C14H14N2O3/c1-16-13(7-12(15-16)14(17)18)10-2-3-11-8-19-5-4-9(11)6-10/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyQCWALNNRHYAGFI-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid (CID 117399136) is 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2c(c1)CCOC2.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QCWALNNRHYAGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16-13(7-12(15-16)14(17)18)10-2-3-11-8-19-5-4-9(11)6-10/h2-3,6-7H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117399136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).