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

C23H22ClFN2O4 — CID 46800527

IUPAC(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc(OC)c1OC
InChIInChI=1S/C23H22ClFN2O4/c1-14-18(23(24)27(26-14)13-15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)22(31-4)21(12-16)30-3/h5-12H,13H2,1-4H3/b10-9+
InChIKeyVWQFBLHGERUNHY-MDZDMXLPSA-N
MW444.89 g/mol
LogP4.95
Rot. Bonds8

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

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 46800527) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID46800527
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc(OC)c1OC
InChIInChI=1S/C23H22ClFN2O4/c1-14-18(23(24)27(26-14)13-15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)22(31-4)21(12-16)30-3/h5-12H,13H2,1-4H3/b10-9+
InChIKeyVWQFBLHGERUNHY-MDZDMXLPSA-N
XLogP4.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 46663370
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 7898288
2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 76870830
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734762
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 76871043
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2543732
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29396663
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 46800527) is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc(OC)c1OC.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VWQFBLHGERUNHY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c1-14-18(23(24)27(26-14)13-15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)22(31-4)21(12-16)30-3/h5-12H,13H2,1-4H3/b10-9+.
What are the key properties of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 444.89 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46800527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).