2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C17H27N3O2 — CID 82591399

IUPAC2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCCc1nn(C2CCN(C)CC2)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C17H27N3O2/c1-3-14-17-12(11-16(21)22)5-4-6-15(17)20(18-14)13-7-9-19(2)10-8-13/h12-13H,3-11H2,1-2H3,(H,21,22)
InChIKeySOANCCGIPVGEJL-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.61
Rot. Bonds4

About 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591399) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591399
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCCc1nn(C2CCN(C)CC2)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C17H27N3O2/c1-3-14-17-12(11-16(21)22)5-4-6-15(17)20(18-14)13-7-9-19(2)10-8-13/h12-13H,3-11H2,1-2H3,(H,21,22)
InChIKeySOANCCGIPVGEJL-UHFFFAOYSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591371
2-[3-ethyl-1-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591417
3-[4-(2-aminoethyl)-3-ethyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82592828
2-[1-(3-chlorophenyl)-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591582
2-[1-(2-hydroxyethyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591287
2-[4-(aminomethyl)-3-ethyl-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 82593218
2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
2-[1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591421
2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591381
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 84722839
1-cyclohexyl-3-ethyl-5-methoxypyrazole-4-carboxylic acid
CID 117124434
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591399) is 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is CCc1nn(C2CCN(C)CC2)c2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is SOANCCGIPVGEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-14-17-12(11-16(21)22)5-4-6-15(17)20(18-14)13-7-9-19(2)10-8-13/h12-13H,3-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).