(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone

C12H7ClF6N2O2 — CID 5012460

IUPAC(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1NC(C(F)(F)F)=CC1(O)C(F)(F)F
InChIInChI=1S/C12H7ClF6N2O2/c13-7-3-1-2-6(4-7)9(22)21-10(23,12(17,18)19)5-8(20-21)11(14,15)16/h1-5,20,23H
InChIKeyXZPOPQNMLJNKSS-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.00
Rot. Bonds1

About (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone

(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone (PubChem CID 5012460) has the molecular formula C12H7ClF6N2O2 and a molecular weight of 360.64 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
PubChem CID5012460
Molecular FormulaC12H7ClF6N2O2
Molecular Weight360.64 g/mol
Exact Mass360.01
IUPAC Name(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1NC(C(F)(F)F)=CC1(O)C(F)(F)F
InChIInChI=1S/C12H7ClF6N2O2/c13-7-3-1-2-6(4-7)9(22)21-10(23,12(17,18)19)5-8(20-21)11(14,15)16/h1-5,20,23H
InChIKeyXZPOPQNMLJNKSS-UHFFFAOYSA-N
XLogP3.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N'-[2-(trifluoroacetyl)-1-cyclopenten-1-yl]benzohydrazide
CID 2869286
3-Chloro-N'-(trifluoroacetyl)benzohydrazide
CID 587166
[(3S)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726857
[(3R)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-chlorophenyl)methanone
CID 1726858
(4-chlorophenyl)-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897403
(4-chlorophenyl)-[(3R)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897404
[(3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900357
[(3R)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900358
(3-chlorophenyl)-[(3S)-5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1914583
(3-chlorophenyl)-[(3R)-5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1914584
(3-chlorophenyl)-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915693
(3-chlorophenyl)-[(3R)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915694

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone (CID 5012460) is (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone is O=C(c1cccc(Cl)c1)N1NC(C(F)(F)F)=CC1(O)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The InChIKey is XZPOPQNMLJNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF6N2O2/c13-7-3-1-2-6(4-7)9(22)21-10(23,12(17,18)19)5-8(20-21)11(14,15)16/h1-5,20,23H.
What are the key properties of (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
(3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone has a molecular weight of 360.64 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone is sourced from PubChem (CID 5012460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).