(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one

C10H12N2O — CID 19558915

IUPAC(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)C2CC2)n1
InChIInChI=1S/C10H12N2O/c1-12-7-6-9(11-12)4-5-10(13)8-2-3-8/h4-8H,2-3H2,1H3/b5-4+
InChIKeyPCYZLTCBBCPNKL-SNAWJCMRSA-N
MW176.22 g/mol
LogP1.41
Rot. Bonds3

About (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19558915) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19558915
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)C2CC2)n1
InChIInChI=1S/C10H12N2O/c1-12-7-6-9(11-12)4-5-10(13)8-2-3-8/h4-8H,2-3H2,1H3/b5-4+
InChIKeyPCYZLTCBBCPNKL-SNAWJCMRSA-N
XLogP1.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
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)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19558915) is (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1ccc(/C=C/C(=O)C2CC2)n1.
What is the InChIKey of (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is PCYZLTCBBCPNKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-7-6-9(11-12)4-5-10(13)8-2-3-8/h4-8H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19558915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).