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

C13H18N2O3 — CID 82382832

IUPAC2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid
SMILESO=C(O)CC1CCc2c(C3CCOC3)n[nH]c2C1
InChIInChI=1S/C13H18N2O3/c16-12(17)6-8-1-2-10-11(5-8)14-15-13(10)9-3-4-18-7-9/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeySHHRRUCDRZCKTL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.49
Rot. Bonds3

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

2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid (PubChem CID 82382832) 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-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid
PubChem CID82382832
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid
SMILESO=C(O)CC1CCc2c(C3CCOC3)n[nH]c2C1
InChIInChI=1S/C13H18N2O3/c16-12(17)6-8-1-2-10-11(5-8)14-15-13(10)9-3-4-18-7-9/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeySHHRRUCDRZCKTL-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71756824
Ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
CID 71185095
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-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)cyclohexane-1-carboxylic acid
CID 165672860
2,2-difluoro-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 165675172

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid?
The IUPAC name of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid (CID 82382832) is 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid.
What is the SMILES notation for 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid?
The canonical SMILES for 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid is O=C(O)CC1CCc2c(C3CCOC3)n[nH]c2C1.
What is the InChIKey of 2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid?
The InChIKey is SHHRRUCDRZCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12(17)6-8-1-2-10-11(5-8)14-15-13(10)9-3-4-18-7-9/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-6-yl]acetic acid?
2-[3-(oxolan-3-yl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.49, 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-6-yl]acetic acid is sourced from PubChem (CID 82382832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).