4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide

C12H12ClF3N6O — CID 119056066

IUPAC4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N/N=C/c2ccn(CC(F)(F)F)n2)nn1C
InChIInChI=1S/C12H12ClF3N6O/c1-7-9(13)10(20-21(7)2)11(23)18-17-5-8-3-4-22(19-8)6-12(14,15)16/h3-5H,6H2,1-2H3,(H,18,23)/b17-5+
InChIKeyLLXXNJFRPVIDTQ-YAXRCOADSA-N
MW348.72 g/mol
LogP1.90
Rot. Bonds4

About 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide

4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 119056066) has the molecular formula C12H12ClF3N6O and a molecular weight of 348.72 g/mol. Its IUPAC name is 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
PubChem CID119056066
Molecular FormulaC12H12ClF3N6O
Molecular Weight348.72 g/mol
Exact Mass348.07
IUPAC Name4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N/N=C/c2ccn(CC(F)(F)F)n2)nn1C
InChIInChI=1S/C12H12ClF3N6O/c1-7-9(13)10(20-21(7)2)11(23)18-17-5-8-3-4-22(19-8)6-12(14,15)16/h3-5H,6H2,1-2H3,(H,18,23)/b17-5+
InChIKeyLLXXNJFRPVIDTQ-YAXRCOADSA-N
XLogP1.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide (CID 119056066) is 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)N/N=C/c2ccn(CC(F)(F)F)n2)nn1C.
What is the InChIKey of 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide?
The InChIKey is LLXXNJFRPVIDTQ-YAXRCOADSA-N. The full InChI is InChI=1S/C12H12ClF3N6O/c1-7-9(13)10(20-21(7)2)11(23)18-17-5-8-3-4-22(19-8)6-12(14,15)16/h3-5H,6H2,1-2H3,(H,18,23)/b17-5+.
What are the key properties of 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide?
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 348.72 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 119056066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).