2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid

C13H18N2O3 — CID 82382829

IUPAC2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid
SMILESO=C(O)CC1CCCc2c(C3CCOC3)n[nH]c21
InChIInChI=1S/C13H18N2O3/c16-11(17)6-8-2-1-3-10-12(8)14-15-13(10)9-4-5-18-7-9/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeyXURFKGWRNRMQSJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.81
Rot. Bonds3

About 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid

2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid (PubChem CID 82382829) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid
PubChem CID82382829
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid
SMILESO=C(O)CC1CCCc2c(C3CCOC3)n[nH]c21
InChIInChI=1S/C13H18N2O3/c16-11(17)6-8-2-1-3-10-12(8)14-15-13(10)9-4-5-18-7-9/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeyXURFKGWRNRMQSJ-UHFFFAOYSA-N
XLogP1.81
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
3-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid hydrochloride
CID 177800146
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71756824
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 73357535
(6S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 96090798
(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 96090799
(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 96581853
(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 96581854
4,4-difluoro-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
CID 165630780
2,2-difluoro-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoic acid
CID 165630781

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid?
The IUPAC name of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid (CID 82382829) is 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid?
The canonical SMILES for 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid is O=C(O)CC1CCCc2c(C3CCOC3)n[nH]c21.
What is the InChIKey of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid?
The InChIKey is XURFKGWRNRMQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-11(17)6-8-2-1-3-10-12(8)14-15-13(10)9-4-5-18-7-9/h8-9H,1-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid?
2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-7-yl]acetic acid is sourced from PubChem (CID 82382829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).