1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone

C15H13Cl2F3N2O2 — CID 4074376

IUPAC1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O2/c16-10-4-1-8(5-11(10)17)6-13(23)22-14(24,15(18,19)20)7-12(21-22)9-2-3-9/h1,4-5,9,24H,2-3,6-7H2
InChIKeyOMXAFWJPEKWJFW-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.79
Rot. Bonds3

About 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 4074376) has the molecular formula C15H13Cl2F3N2O2 and a molecular weight of 381.18 g/mol. Its IUPAC name is 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID4074376
Molecular FormulaC15H13Cl2F3N2O2
Molecular Weight381.18 g/mol
Exact Mass380.03
IUPAC Name1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O2/c16-10-4-1-8(5-11(10)17)6-13(23)22-14(24,15(18,19)20)7-12(21-22)9-2-3-9/h1,4-5,9,24H,2-3,6-7H2
InChIKeyOMXAFWJPEKWJFW-UHFFFAOYSA-N
XLogP3.79
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 4074376) is 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1N=C(C2CC2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is OMXAFWJPEKWJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O2/c16-10-4-1-8(5-11(10)17)6-13(23)22-14(24,15(18,19)20)7-12(21-22)9-2-3-9/h1,4-5,9,24H,2-3,6-7H2.
What are the key properties of 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 381.18 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 4074376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).