2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide

C15H14ClF3N4 — CID 169368196

IUPAC2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C15H14ClF3N4/c16-8-14(20)21-10-3-5-11(6-4-10)23-12(9-1-2-9)7-13(22-23)15(17,18)19/h3-7,9H,1-2,8H2,(H2,20,21)
InChIKeyKWQSVMQGLGCLGT-UHFFFAOYSA-N
MW342.75 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide

2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide (PubChem CID 169368196) has the molecular formula C15H14ClF3N4 and a molecular weight of 342.75 g/mol. Its IUPAC name is 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
PubChem CID169368196
Molecular FormulaC15H14ClF3N4
Molecular Weight342.75 g/mol
Exact Mass342.09
IUPAC Name2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C15H14ClF3N4/c16-8-14(20)21-10-3-5-11(6-4-10)23-12(9-1-2-9)7-13(22-23)15(17,18)19/h3-7,9H,1-2,8H2,(H2,20,21)
InChIKeyKWQSVMQGLGCLGT-UHFFFAOYSA-N
XLogP4.00
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide (CID 169368196) is 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
The InChIKey is KWQSVMQGLGCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4/c16-8-14(20)21-10-3-5-11(6-4-10)23-12(9-1-2-9)7-13(22-23)15(17,18)19/h3-7,9H,1-2,8H2,(H2,20,21).
What are the key properties of 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide has a molecular weight of 342.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169368196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).