3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid

C12H10N2O2 — CID 67830462

IUPAC3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-8-13-14-11/h1-8H,(H,13,14)(H,15,16)
InChIKeyDJAFEDYOVDCQSK-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.17
Rot. Bonds3

About 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid

3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid (PubChem CID 67830462) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid
PubChem CID67830462
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-8-13-14-11/h1-8H,(H,13,14)(H,15,16)
InChIKeyDJAFEDYOVDCQSK-UHFFFAOYSA-N
XLogP2.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid (CID 67830462) is 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1-c1ccn[nH]1.
What is the InChIKey of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid?
The InChIKey is DJAFEDYOVDCQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-8-13-14-11/h1-8H,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid?
3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67830462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).