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

C20H16F2N2O2 — CID 122414100

IUPAC(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c1
InChIInChI=1S/C20H16F2N2O2/c1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14/h2-10,25H,11H2,1H3,(H,23,24)/b5-3+
InChIKeyPWSWRKDQJHUKLS-HWKANZROSA-N
MW354.36 g/mol
LogP4.05
Rot. Bonds5

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

(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414100) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
PubChem CID122414100
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c1
InChIInChI=1S/C20H16F2N2O2/c1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14/h2-10,25H,11H2,1H3,(H,23,24)/b5-3+
InChIKeyPWSWRKDQJHUKLS-HWKANZROSA-N
XLogP4.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.05
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)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (CID 122414100) is (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c1.
What is the InChIKey of (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The InChIKey is PWSWRKDQJHUKLS-HWKANZROSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-12-6-13(11-25)8-15(7-12)20(26)5-3-16-10-19(24-23-16)14-2-4-17(21)18(22)9-14/h2-10,25H,11H2,1H3,(H,23,24)/b5-3+.
What are the key properties of (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one has a molecular weight of 354.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).