(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone

C19H12ClF7N2O2 — CID 3793306

IUPAC(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)CC1(O)c1ccccc1
InChIInChI=1S/C19H12ClF7N2O2/c20-13-8-6-11(7-9-13)15(30)29-16(31,12-4-2-1-3-5-12)10-14(28-29)17(21,22)18(23,24)19(25,26)27/h1-9,31H,10H2
InChIKeyFPOOROBCRGIAIH-UHFFFAOYSA-N
MW468.76 g/mol
LogP5.22
Rot. Bonds4

About (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone

(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone (PubChem CID 3793306) has the molecular formula C19H12ClF7N2O2 and a molecular weight of 468.76 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
PubChem CID3793306
Molecular FormulaC19H12ClF7N2O2
Molecular Weight468.76 g/mol
Exact Mass468.05
IUPAC Name(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)CC1(O)c1ccccc1
InChIInChI=1S/C19H12ClF7N2O2/c20-13-8-6-11(7-9-13)15(30)29-16(31,12-4-2-1-3-5-12)10-14(28-29)17(21,22)18(23,24)19(25,26)27/h1-9,31H,10H2
InChIKeyFPOOROBCRGIAIH-UHFFFAOYSA-N
XLogP5.22
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
(4-aminophenyl)-[(5R)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1083583
[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4009638
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1036911
1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 3113599
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 6550012

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone (CID 3793306) is (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)CC1(O)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone?
The InChIKey is FPOOROBCRGIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF7N2O2/c20-13-8-6-11(7-9-13)15(30)29-16(31,12-4-2-1-3-5-12)10-14(28-29)17(21,22)18(23,24)19(25,26)27/h1-9,31H,10H2.
What are the key properties of (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone?
(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone has a molecular weight of 468.76 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3793306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).