2-(1H-pyrazol-5-yl)prop-2-enoic acid

C6H6N2O2 — CID 68994792

IUPAC2-(1H-pyrazol-5-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C6H6N2O2/c1-4(6(9)10)5-2-3-7-8-5/h2-3H,1H2,(H,7,8)(H,9,10)
InChIKeyBBJHZSSIHPFLNS-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.51
Rot. Bonds2

About 2-(1H-pyrazol-5-yl)prop-2-enoic acid

2-(1H-pyrazol-5-yl)prop-2-enoic acid (PubChem CID 68994792) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1H-pyrazol-5-yl)prop-2-enoic acid
PubChem CID68994792
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name2-(1H-pyrazol-5-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C6H6N2O2/c1-4(6(9)10)5-2-3-7-8-5/h2-3H,1H2,(H,7,8)(H,9,10)
InChIKeyBBJHZSSIHPFLNS-UHFFFAOYSA-N
XLogP0.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.51
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 2-(1H-pyrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 2-(1H-pyrazol-5-yl)prop-2-enoic acid (CID 68994792) is 2-(1H-pyrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1H-pyrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1H-pyrazol-5-yl)prop-2-enoic acid is C=C(C(=O)O)c1ccn[nH]1.
What is the InChIKey of 2-(1H-pyrazol-5-yl)prop-2-enoic acid?
The InChIKey is BBJHZSSIHPFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-4(6(9)10)5-2-3-7-8-5/h2-3H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-(1H-pyrazol-5-yl)prop-2-enoic acid?
2-(1H-pyrazol-5-yl)prop-2-enoic acid has a molecular weight of 138.13 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 68994792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).