[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C31H20FN3O2 — CID 5036511

IUPAC[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)C=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H20FN3O2/c32-27-15-10-25(11-16-27)31-26(21-35(34-31)28-4-2-1-3-5-28)14-19-30(36)37-29-17-12-24(13-18-29)23-8-6-22(20-33)7-9-23/h1-19,21H
InChIKeyDHPQQWOIAZSCQJ-UHFFFAOYSA-N
MW485.52 g/mol
LogP6.84
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 5036511) has the molecular formula C31H20FN3O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID5036511
Molecular FormulaC31H20FN3O2
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)C=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H20FN3O2/c32-27-15-10-25(11-16-27)31-26(21-35(34-31)28-4-2-1-3-5-28)14-19-30(36)37-29-17-12-24(13-18-29)23-8-6-22(20-33)7-9-23/h1-19,21H
InChIKeyDHPQQWOIAZSCQJ-UHFFFAOYSA-N
XLogP6.84
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820366
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 4155279
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 5036511) is [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is N#Cc1ccc(-c2ccc(OC(=O)C=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DHPQQWOIAZSCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FN3O2/c32-27-15-10-25(11-16-27)31-26(21-35(34-31)28-4-2-1-3-5-28)14-19-30(36)37-29-17-12-24(13-18-29)23-8-6-22(20-33)7-9-23/h1-19,21H.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 485.52 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5036511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).