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

C18H23F3N4O — CID 58267549

IUPAC3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)Cc1ccn(C)n1
InChIInChI=1S/C18H23F3N4O/c1-12(16(26)11-13-8-9-24(2)22-13)7-10-25-15-6-4-3-5-14(15)17(23-25)18(19,20)21/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyYBHUUAIOMZJATC-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.35
Rot. Bonds6

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

3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 58267549) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
PubChem CID58267549
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)Cc1ccn(C)n1
InChIInChI=1S/C18H23F3N4O/c1-12(16(26)11-13-8-9-24(2)22-13)7-10-25-15-6-4-3-5-14(15)17(23-25)18(19,20)21/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyYBHUUAIOMZJATC-UHFFFAOYSA-N
XLogP3.35
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The IUPAC name of 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 58267549) is 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The canonical SMILES for 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)Cc1ccn(C)n1.
What is the InChIKey of 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The InChIKey is YBHUUAIOMZJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-12(16(26)11-13-8-9-24(2)22-13)7-10-25-15-6-4-3-5-14(15)17(23-25)18(19,20)21/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 368.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 58267549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).