(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C13H12ClF3N2O2 — CID 2869338

IUPAC(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3
InChIKeyXNTNATBDOIGJDK-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.20
Rot. Bonds2

About (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2869338) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2869338
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3
InChIKeyXNTNATBDOIGJDK-UHFFFAOYSA-N
XLogP3.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5-hydroxy-5-methyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3100400
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
1-(3-Chlorobenzoyl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587369
3-butyl-1-(3-chlorobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3123724
1-(4-Chlorobenzoyl)-3,5,5-trimethyl-4,5-dihydro-1H-pyrazole
CID 775686
3-(4-chlorophenyl)-1-(3-methylbenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884403
1-(3-chlorobenzoyl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884513
4-Chlorophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 3110645
(4-chlorophenyl)[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3753867
2-Pyrazolin-5-ol, 5-tert-butyl-1-(3-chlorobenzoyl)-3-trifluoromethyl-
CID 587136
1-(3-Chlorobenzoyl)-3-cyclohexyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587294
1-(4-Chlorobenzoyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587348

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2869338) is (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is XNTNATBDOIGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-4-3-5-9(14)6-8/h3-6,21H,2,7H2,1H3.
What are the key properties of (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 320.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2869338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).