6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid

C18H16N2O2 — CID 172868753

IUPAC6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3cnn(CC4CC4)c3)ccc2c1
InChIInChI=1S/C18H16N2O2/c21-18(22)16-6-5-13-7-15(4-3-14(13)8-16)17-9-19-20(11-17)10-12-1-2-12/h3-9,11-12H,1-2,10H2,(H,21,22)
InChIKeyVDBAIKIMNHFDII-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.81
Rot. Bonds4

About 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid

6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid (PubChem CID 172868753) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
PubChem CID172868753
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3cnn(CC4CC4)c3)ccc2c1
InChIInChI=1S/C18H16N2O2/c21-18(22)16-6-5-13-7-15(4-3-14(13)8-16)17-9-19-20(11-17)10-12-1-2-12/h3-9,11-12H,1-2,10H2,(H,21,22)
InChIKeyVDBAIKIMNHFDII-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid (CID 172868753) is 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3cnn(CC4CC4)c3)ccc2c1.
What is the InChIKey of 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid?
The InChIKey is VDBAIKIMNHFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-18(22)16-6-5-13-7-15(4-3-14(13)8-16)17-9-19-20(11-17)10-12-1-2-12/h3-9,11-12H,1-2,10H2,(H,21,22).
What are the key properties of 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid?
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 172868753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).