(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

C20H17ClN2O2 — CID 122414119

IUPAC(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)ccc1Cl
InChIInChI=1S/C20H17ClN2O2/c1-13-10-16(6-8-18(13)21)20(25)9-7-17-11-19(23-22-17)15-4-2-14(12-24)3-5-15/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+
InChIKeyXVFSGCVMLIKPBE-VQHVLOKHSA-N
MW352.82 g/mol
LogP4.43
Rot. Bonds5

About (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414119) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414119
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)ccc1Cl
InChIInChI=1S/C20H17ClN2O2/c1-13-10-16(6-8-18(13)21)20(25)9-7-17-11-19(23-22-17)15-4-2-14(12-24)3-5-15/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+
InChIKeyXVFSGCVMLIKPBE-VQHVLOKHSA-N
XLogP4.43
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414119) is (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)ccc1Cl.
What is the InChIKey of (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is XVFSGCVMLIKPBE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-13-10-16(6-8-18(13)21)20(25)9-7-17-11-19(23-22-17)15-4-2-14(12-24)3-5-15/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 352.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).