phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate

C24H17ClF3N5O2 — CID 89362882

IUPACphenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate
SMILESN/C(=N\c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C24H17ClF3N5O2/c25-15-9-11-18(12-10-15)33-21(24(26,27)28)20(14-30-33)22(34)31-16-5-4-6-17(13-16)32-23(29)35-19-7-2-1-3-8-19/h1-14H,(H2,29,32)(H,31,34)
InChIKeyMZMKNERAUNIVOH-UHFFFAOYSA-N
MW499.88 g/mol
LogP5.82
Rot. Bonds5

About phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate

phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate (PubChem CID 89362882) has the molecular formula C24H17ClF3N5O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate.

Molecular Properties

Compound Namephenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate
PubChem CID89362882
Molecular FormulaC24H17ClF3N5O2
Molecular Weight499.88 g/mol
Exact Mass499.10
IUPAC Namephenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate
SMILESN/C(=N\c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C24H17ClF3N5O2/c25-15-9-11-18(12-10-15)33-21(24(26,27)28)20(14-30-33)22(34)31-16-5-4-6-17(13-16)32-23(29)35-19-7-2-1-3-8-19/h1-14H,(H2,29,32)(H,31,34)
InChIKeyMZMKNERAUNIVOH-UHFFFAOYSA-N
XLogP5.82
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate 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 phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate?
The IUPAC name of phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate (CID 89362882) is phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate.
What is the SMILES notation for phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate?
The canonical SMILES for phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate is N/C(=N\c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate?
The InChIKey is MZMKNERAUNIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c25-15-9-11-18(12-10-15)33-21(24(26,27)28)20(14-30-33)22(34)31-16-5-4-6-17(13-16)32-23(29)35-19-7-2-1-3-8-19/h1-14H,(H2,29,32)(H,31,34).
What are the key properties of phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate?
phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate has a molecular weight of 499.88 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamimidate is sourced from PubChem (CID 89362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).