1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C17H21F3N4O — CID 58267599

IUPAC1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCn1ccc(CC(=O)CCCn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C17H21F3N4O/c1-23-10-8-12(21-23)11-13(25)5-4-9-24-15-7-3-2-6-14(15)16(22-24)17(18,19)20/h8,10H,2-7,9,11H2,1H3
InChIKeyJIXRPZUYVCLQTB-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.11
Rot. Bonds6

About 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 58267599) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
PubChem CID58267599
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCn1ccc(CC(=O)CCCn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C17H21F3N4O/c1-23-10-8-12(21-23)11-13(25)5-4-9-24-15-7-3-2-6-14(15)16(22-24)17(18,19)20/h8,10H,2-7,9,11H2,1H3
InChIKeyJIXRPZUYVCLQTB-UHFFFAOYSA-N
XLogP3.11
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 58267599) is 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is Cn1ccc(CC(=O)CCCn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The InChIKey is JIXRPZUYVCLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-23-10-8-12(21-23)11-13(25)5-4-9-24-15-7-3-2-6-14(15)16(22-24)17(18,19)20/h8,10H,2-7,9,11H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 354.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 58267599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).