(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone

C14H12Cl2N2O2 — CID 14719819

IUPAC(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESC=CCc1cc(C(=O)c2ccnn2C)c(Cl)c(Cl)c1O
InChIInChI=1S/C14H12Cl2N2O2/c1-3-4-8-7-9(11(15)12(16)13(8)19)14(20)10-5-6-17-18(10)2/h3,5-7,19H,1,4H2,2H3
InChIKeyKDAIKNRUVARBPF-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.39
Rot. Bonds4

About (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone

(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 14719819) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone
PubChem CID14719819
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone
SMILESC=CCc1cc(C(=O)c2ccnn2C)c(Cl)c(Cl)c1O
InChIInChI=1S/C14H12Cl2N2O2/c1-3-4-8-7-9(11(15)12(16)13(8)19)14(20)10-5-6-17-18(10)2/h3,5-7,19H,1,4H2,2H3
InChIKeyKDAIKNRUVARBPF-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone (CID 14719819) is (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone is C=CCc1cc(C(=O)c2ccnn2C)c(Cl)c(Cl)c1O.
What is the InChIKey of (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is KDAIKNRUVARBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-3-4-8-7-9(11(15)12(16)13(8)19)14(20)10-5-6-17-18(10)2/h3,5-7,19H,1,4H2,2H3.
What are the key properties of (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone?
(2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 311.17 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-hydroxy-5-prop-2-enylphenyl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 14719819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).