5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one

C16H11ClF3N5O — CID 1180680

IUPAC5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-11-7-6-9(16(18,19)20)8-12(11)22-23-13-14(21)24-25(15(13)26)10-4-2-1-3-5-10/h1-8,24H,21H2/b23-22+
InChIKeyQWZFAKOKSQDJRC-GHVJWSGMSA-N
MW381.75 g/mol
LogP4.84
Rot. Bonds3

About 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one

5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 1180680) has the molecular formula C16H11ClF3N5O and a molecular weight of 381.75 g/mol. Its IUPAC name is 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID1180680
Molecular FormulaC16H11ClF3N5O
Molecular Weight381.75 g/mol
Exact Mass381.06
IUPAC Name5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-11-7-6-9(16(18,19)20)8-12(11)22-23-13-14(21)24-25(15(13)26)10-4-2-1-3-5-10/h1-8,24H,21H2/b23-22+
InChIKeyQWZFAKOKSQDJRC-GHVJWSGMSA-N
XLogP4.84
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 1180680) is 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one is Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is QWZFAKOKSQDJRC-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H11ClF3N5O/c17-11-7-6-9(16(18,19)20)8-12(11)22-23-13-14(21)24-25(15(13)26)10-4-2-1-3-5-10/h1-8,24H,21H2/b23-22+.
What are the key properties of 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 381.75 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 1180680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).