3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid

C19H14F2N2O3 — CID 4155279

IUPAC3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O3/c20-19(21)26-16-9-6-13(7-10-16)18-14(8-11-17(24)25)12-23(22-18)15-4-2-1-3-5-15/h1-12,19H,(H,24,25)
InChIKeyZADRZWWPZFSQFJ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.24
Rot. Bonds6

About 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid

3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 4155279) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID4155279
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O3/c20-19(21)26-16-9-6-13(7-10-16)18-14(8-11-17(24)25)12-23(22-18)15-4-2-1-3-5-15/h1-12,19H,(H,24,25)
InChIKeyZADRZWWPZFSQFJ-UHFFFAOYSA-N
XLogP4.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 3646599
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5036511

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 4155279) is 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid is O=C(O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is ZADRZWWPZFSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3/c20-19(21)26-16-9-6-13(7-10-16)18-14(8-11-17(24)25)12-23(22-18)15-4-2-1-3-5-15/h1-12,19H,(H,24,25).
What are the key properties of 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid?
3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 356.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 4155279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).