(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone

C14H12Cl2N2O2 — CID 14622792

IUPAC(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESC=CCOc1ccc(C(=O)c2ccnn2C)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-3-8-20-11-5-4-9(12(15)13(11)16)14(19)10-6-7-17-18(10)2/h3-7H,1,8H2,2H3
InChIKeyOIVOWLASERUYOT-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.52
Rot. Bonds5

About (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone

(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 14622792) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone
PubChem CID14622792
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESC=CCOc1ccc(C(=O)c2ccnn2C)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-3-8-20-11-5-4-9(12(15)13(11)16)14(19)10-6-7-17-18(10)2/h3-7H,1,8H2,2H3
InChIKeyOIVOWLASERUYOT-UHFFFAOYSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone (CID 14622792) is (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone is C=CCOc1ccc(C(=O)c2ccnn2C)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is OIVOWLASERUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-3-8-20-11-5-4-9(12(15)13(11)16)14(19)10-6-7-17-18(10)2/h3-7H,1,8H2,2H3.
What are the key properties of (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone?
(2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 311.17 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-prop-2-enoxyphenyl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 14622792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).