3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid

C9H12N2O3 — CID 82399778

IUPAC3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c2c1CCOC2
InChIInChI=1S/C9H12N2O3/c12-9(13)2-1-7-6-3-4-14-5-8(6)11-10-7/h1-5H2,(H,10,11)(H,12,13)
InChIKeyXBVZFOBNFAAQDE-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.50
Rot. Bonds3

About 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid

3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid (PubChem CID 82399778) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid
PubChem CID82399778
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c2c1CCOC2
InChIInChI=1S/C9H12N2O3/c12-9(13)2-1-7-6-3-4-14-5-8(6)11-10-7/h1-5H2,(H,10,11)(H,12,13)
InChIKeyXBVZFOBNFAAQDE-UHFFFAOYSA-N
XLogP0.50
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid
CID 648852
methyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 12491542
ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 6624328
1H,4H,6H,7H-pyrano(4,3-c)pyrazole-3-carboxylic acid
CID 22477670
ethyl 1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxylate
CID 20784929
ethyl 5,5-difluoro-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 146485324
rac-(5R,7S)-5,7-dimethyl-1H,4H,5H,7H-pyrano[3,4-c]pyrazole-3-carboxylic acid
CID 138040157
ethyl 5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate hydrochloride
CID 165942541
2-[3-(Trifluoromethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-7-yl]acetic acid
CID 71185239
Ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate
CID 83854735
5-(2,2,2-Trifluoroethyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole-3-carboxylic acid
CID 124178293
5-(1,2,2-Trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
CID 175470404

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid?
The IUPAC name of 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid (CID 82399778) is 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid is O=C(O)CCc1n[nH]c2c1CCOC2.
What is the InChIKey of 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid?
The InChIKey is XBVZFOBNFAAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-9(13)2-1-7-6-3-4-14-5-8(6)11-10-7/h1-5H2,(H,10,11)(H,12,13).
What are the key properties of 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid?
3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)propanoic acid is sourced from PubChem (CID 82399778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).