(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C20H16ClFN2O2 — CID 27111965

IUPAC(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C20H16ClFN2O2/c1-13-18(10-11-19(26)15-4-8-17(25)9-5-15)20(21)24(23-13)12-14-2-6-16(22)7-3-14/h2-11,25H,12H2,1H3/b11-10+
InChIKeyKNKJTGPAQBJAHO-ZHACJKMWSA-N
MW370.81 g/mol
LogP4.63
Rot. Bonds5

About (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 27111965) has the molecular formula C20H16ClFN2O2 and a molecular weight of 370.81 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID27111965
Molecular FormulaC20H16ClFN2O2
Molecular Weight370.81 g/mol
Exact Mass370.09
IUPAC Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C20H16ClFN2O2/c1-13-18(10-11-19(26)15-4-8-17(25)9-5-15)20(21)24(23-13)12-14-2-6-16(22)7-3-14/h2-11,25H,12H2,1H3/b11-10+
InChIKeyKNKJTGPAQBJAHO-ZHACJKMWSA-N
XLogP4.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 27111965) is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is KNKJTGPAQBJAHO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16ClFN2O2/c1-13-18(10-11-19(26)15-4-8-17(25)9-5-15)20(21)24(23-13)12-14-2-6-16(22)7-3-14/h2-11,25H,12H2,1H3/b11-10+.
What are the key properties of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 370.81 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 27111965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).