(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C24H22FN3O2 — CID 16580227

IUPAC(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3ccc(C#N)cc3F)c2C)cc1
InChIInChI=1S/C24H22FN3O2/c1-16-4-6-19(7-5-16)14-28-18(3)22(17(2)27-28)10-11-24(29)30-15-21-9-8-20(13-26)12-23(21)25/h4-12H,14-15H2,1-3H3/b11-10+
InChIKeyRQMJGMGEUQTKSY-ZHACJKMWSA-N
MW403.46 g/mol
LogP4.62
Rot. Bonds6

About (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 16580227) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID16580227
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3ccc(C#N)cc3F)c2C)cc1
InChIInChI=1S/C24H22FN3O2/c1-16-4-6-19(7-5-16)14-28-18(3)22(17(2)27-28)10-11-24(29)30-15-21-9-8-20(13-26)12-23(21)25/h4-12H,14-15H2,1-3H3/b11-10+
InChIKeyRQMJGMGEUQTKSY-ZHACJKMWSA-N
XLogP4.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.62
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

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46674967
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16572874
(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212008
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212017
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16563922
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16560960
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46805319
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2500291
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6218702
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16565200

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 16580227) is (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3ccc(C#N)cc3F)c2C)cc1.
What is the InChIKey of (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is RQMJGMGEUQTKSY-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16-4-6-19(7-5-16)14-28-18(3)22(17(2)27-28)10-11-24(29)30-15-21-9-8-20(13-26)12-23(21)25/h4-12H,14-15H2,1-3H3/b11-10+.
What are the key properties of (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 403.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16580227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).