4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid

C14H14N2O2 — CID 122555883

IUPAC4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-5-3-11(4-6-12)13-7-15-16(9-13)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,17,18)
InChIKeyOXIOINYTFLYQAY-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.66
Rot. Bonds4

About 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid

4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid (PubChem CID 122555883) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
PubChem CID122555883
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-5-3-11(4-6-12)13-7-15-16(9-13)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,17,18)
InChIKeyOXIOINYTFLYQAY-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid (CID 122555883) is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn(CC3CC3)c2)cc1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid?
The InChIKey is OXIOINYTFLYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)12-5-3-11(4-6-12)13-7-15-16(9-13)8-10-1-2-10/h3-7,9-10H,1-2,8H2,(H,17,18).
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid?
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 122555883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).