2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

C9H9ClF3N3O — CID 130226308

IUPAC2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C9H9ClF3N3O/c10-3-7(17)16-2-1-5-6(4-16)14-15-8(5)9(11,12)13/h1-4H2,(H,14,15)
InChIKeyOLNHSBDDNQBRRT-UHFFFAOYSA-N
MW267.64 g/mol
LogP1.55
Rot. Bonds1

About 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 130226308) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID130226308
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC Name2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C9H9ClF3N3O/c10-3-7(17)16-2-1-5-6(4-16)14-15-8(5)9(11,12)13/h1-4H2,(H,14,15)
InChIKeyOLNHSBDDNQBRRT-UHFFFAOYSA-N
XLogP1.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 130226308) is 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is O=C(CCl)N1CCc2c(C(F)(F)F)n[nH]c2C1.
What is the InChIKey of 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is OLNHSBDDNQBRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O/c10-3-7(17)16-2-1-5-6(4-16)14-15-8(5)9(11,12)13/h1-4H2,(H,14,15).
What are the key properties of 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 267.64 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 130226308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).