(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid

C10H14N2O2 — CID 154882389

IUPAC(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCC(C)Cn1ccc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H14N2O2/c1-8(2)7-12-6-5-9(11-12)3-4-10(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyFKBKQWHQEVLACM-ONEGZZNKSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds4

About (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid

(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid (PubChem CID 154882389) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid
PubChem CID154882389
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCC(C)Cn1ccc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H14N2O2/c1-8(2)7-12-6-5-9(11-12)3-4-10(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyFKBKQWHQEVLACM-ONEGZZNKSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid (CID 154882389) is (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid is CC(C)Cn1ccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid?
The InChIKey is FKBKQWHQEVLACM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(2)7-12-6-5-9(11-12)3-4-10(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid?
(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 154882389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).