2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile

C20H12F5N3 — CID 68691065

IUPAC2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C=C(C#N)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C20H12F5N3/c1-12-8-19(20(23,24)25)28(27-12)16-5-2-13(3-6-16)9-15(11-26)14-4-7-17(21)18(22)10-14/h2-10H,1H3
InChIKeyGDLGVGPTQPRHJP-UHFFFAOYSA-N
MW389.33 g/mol
LogP5.54
Rot. Bonds3

About 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile

2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile (PubChem CID 68691065) has the molecular formula C20H12F5N3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile
PubChem CID68691065
Molecular FormulaC20H12F5N3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C=C(C#N)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C20H12F5N3/c1-12-8-19(20(23,24)25)28(27-12)16-5-2-13(3-6-16)9-15(11-26)14-4-7-17(21)18(22)10-14/h2-10H,1H3
InChIKeyGDLGVGPTQPRHJP-UHFFFAOYSA-N
XLogP5.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile
CID 87541192
3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile
CID 87541156
(Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile
CID 89318509
3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile
CID 72812499
2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
CID 168545553
(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
CID 59264882
(Z)-2-(3,4-difluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 11492336
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
1-(diaminomethylidene)-2-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 168606004
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-phenyltriazole
CID 160878289

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile (CID 68691065) is 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile is Cc1cc(C(F)(F)F)n(-c2ccc(C=C(C#N)c3ccc(F)c(F)c3)cc2)n1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile?
The InChIKey is GDLGVGPTQPRHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3/c1-12-8-19(20(23,24)25)28(27-12)16-5-2-13(3-6-16)9-15(11-26)14-4-7-17(21)18(22)10-14/h2-10H,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile?
2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile has a molecular weight of 389.33 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 68691065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).