(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C23H20F4N2O3 — CID 19558723

IUPAC(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)cc3C(F)F)c2)cc1
InChIInChI=1S/C23H20F4N2O3/c1-31-17-7-5-15(6-8-17)20(30)9-3-14-4-10-21(32-2)16(11-14)13-29-19(23(26)27)12-18(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-3+
InChIKeyVXIPYLHCOAIMBB-YCRREMRBSA-N
MW448.42 g/mol
LogP5.72
Rot. Bonds9

About (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 19558723) has the molecular formula C23H20F4N2O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID19558723
Molecular FormulaC23H20F4N2O3
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)cc3C(F)F)c2)cc1
InChIInChI=1S/C23H20F4N2O3/c1-31-17-7-5-15(6-8-17)20(30)9-3-14-4-10-21(32-2)16(11-14)13-29-19(23(26)27)12-18(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-3+
InChIKeyVXIPYLHCOAIMBB-YCRREMRBSA-N
XLogP5.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559107
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571038
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556565
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 6184004
(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 19555022
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542717
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567089
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19542721

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 19558723) is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)cc3C(F)F)c2)cc1.
What is the InChIKey of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VXIPYLHCOAIMBB-YCRREMRBSA-N. The full InChI is InChI=1S/C23H20F4N2O3/c1-31-17-7-5-15(6-8-17)20(30)9-3-14-4-10-21(32-2)16(11-14)13-29-19(23(26)27)12-18(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-3+.
What are the key properties of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 448.42 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19558723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).