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

C14H19F3N2O2 — CID 66874432

IUPACmethyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCOC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-9(13(20)21-2)7-8-19-11-6-4-3-5-10(11)12(18-19)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyNDIYTVIRUDMZEN-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.98
Rot. Bonds4

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

methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (PubChem CID 66874432) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
PubChem CID66874432
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Namemethyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCOC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-9(13(20)21-2)7-8-19-11-6-4-3-5-10(11)12(18-19)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyNDIYTVIRUDMZEN-UHFFFAOYSA-N
XLogP2.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1(4H)-cycloheptapyrazolebutanoic acid
CID 654323
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
methylethyl 2-[3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazolyl]acetate
CID 788044
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoic acid
CID 25247665
4,5,6,7-Tetrahydro-5-oxo-1-methyl-3-trifluoromethyl-1H-indazole
CID 57367073
3-Methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butan-2-one
CID 59224432
5-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoic acid
CID 66874623
2-Methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoic acid
CID 66874735
Methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]butanoate
CID 66874863

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The IUPAC name of methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (CID 66874432) is methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The canonical SMILES for methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is COC(=O)C(C)CCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The InChIKey is NDIYTVIRUDMZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-9(13(20)21-2)7-8-19-11-6-4-3-5-10(11)12(18-19)14(15,16)17/h9H,3-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate has a molecular weight of 304.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is sourced from PubChem (CID 66874432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).