4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C13H11ClF3N3O2 — CID 134301454

IUPAC4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N)c1Cl
InChIInChI=1S/C13H11ClF3N3O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(15,16)17)10(18)9(6)14/h3-4,19H,18H2,1-2H3
InChIKeyRCGOWUUIEZGIQP-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.51
Rot. Bonds2

About 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134301454) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134301454
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N)c1Cl
InChIInChI=1S/C13H11ClF3N3O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(15,16)17)10(18)9(6)14/h3-4,19H,18H2,1-2H3
InChIKeyRCGOWUUIEZGIQP-UHFFFAOYSA-N
XLogP2.51
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 134301454) is 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N)c1Cl.
What is the InChIKey of 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is RCGOWUUIEZGIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(15,16)17)10(18)9(6)14/h3-4,19H,18H2,1-2H3.
What are the key properties of 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 333.70 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134301454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).