4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide

C16H18ClF3N6O2 — CID 4770133

IUPAC4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1C(N)=O
InChIInChI=1S/C16H18ClF3N6O2/c1-3-25-12(14(21)27)9(6-22-25)23-15(28)7(2)26-11(8-4-5-8)10(17)13(24-26)16(18,19)20/h6-8H,3-5H2,1-2H3,(H2,21,27)(H,23,28)
InChIKeyKBOKKPLGISWLDW-UHFFFAOYSA-N
MW418.81 g/mol
LogP2.95
Rot. Bonds6

About 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide

4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 4770133) has the molecular formula C16H18ClF3N6O2 and a molecular weight of 418.81 g/mol. Its IUPAC name is 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID4770133
Molecular FormulaC16H18ClF3N6O2
Molecular Weight418.81 g/mol
Exact Mass418.11
IUPAC Name4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1C(N)=O
InChIInChI=1S/C16H18ClF3N6O2/c1-3-25-12(14(21)27)9(6-22-25)23-15(28)7(2)26-11(8-4-5-8)10(17)13(24-26)16(18,19)20/h6-8H,3-5H2,1-2H3,(H2,21,27)(H,23,28)
InChIKeyKBOKKPLGISWLDW-UHFFFAOYSA-N
XLogP2.95
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide (CID 4770133) is 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1C(N)=O.
What is the InChIKey of 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is KBOKKPLGISWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O2/c1-3-25-12(14(21)27)9(6-22-25)23-15(28)7(2)26-11(8-4-5-8)10(17)13(24-26)16(18,19)20/h6-8H,3-5H2,1-2H3,(H2,21,27)(H,23,28).
What are the key properties of 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 418.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 4770133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).