3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid

C12H18N2O2 — CID 70881179

IUPAC3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid
SMILESCCn1ncc2c1CCCC2CCC(=O)O
InChIInChI=1S/C12H18N2O2/c1-2-14-11-5-3-4-9(6-7-12(15)16)10(11)8-13-14/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyJKXJORPHXCNJGC-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.19
Rot. Bonds4

About 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid

3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid (PubChem CID 70881179) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid
PubChem CID70881179
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid
SMILESCCn1ncc2c1CCCC2CCC(=O)O
InChIInChI=1S/C12H18N2O2/c1-2-14-11-5-3-4-9(6-7-12(15)16)10(11)8-13-14/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyJKXJORPHXCNJGC-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591347
2-[1-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591369
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
1-ethyl-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384385
N-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole-3-carboxamide
CID 136554535
2-[(4R)-4-amino-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 174616856
(4R)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778624
ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol
CID 159074400
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261
3-[4-(2-aminoethyl)-3-ethyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82592828
3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole
CID 11682746

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid (CID 70881179) is 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid is CCn1ncc2c1CCCC2CCC(=O)O.
What is the InChIKey of 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid?
The InChIKey is JKXJORPHXCNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-14-11-5-3-4-9(6-7-12(15)16)10(11)8-13-14/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid?
3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid is sourced from PubChem (CID 70881179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).