3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid

C18H23N3O4 — CID 178187612

IUPAC3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
SMILESO=C(O)C1CN(CC2CCCO2)CC2C(=O)N(c3ccccc3)NC12
InChIInChI=1S/C18H23N3O4/c22-17-14-10-20(9-13-7-4-8-25-13)11-15(18(23)24)16(14)19-21(17)12-5-2-1-3-6-12/h1-3,5-6,13-16,19H,4,7-11H2,(H,23,24)
InChIKeyFCLXIWIVBPTNAD-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.72
Rot. Bonds4

About 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid

3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid (PubChem CID 178187612) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
PubChem CID178187612
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
SMILESO=C(O)C1CN(CC2CCCO2)CC2C(=O)N(c3ccccc3)NC12
InChIInChI=1S/C18H23N3O4/c22-17-14-10-20(9-13-7-4-8-25-13)11-15(18(23)24)16(14)19-21(17)12-5-2-1-3-6-12/h1-3,5-6,13-16,19H,4,7-11H2,(H,23,24)
InChIKeyFCLXIWIVBPTNAD-UHFFFAOYSA-N
XLogP0.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187122
5-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55678727
[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68880506
7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188124
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
methyl 4-[(5-ethyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)amino]benzoate
CID 178187270
N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 178188188
7-(2,3-dihydroindole-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187345
cis-(1R,2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 41098263
(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
CID 7029405
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid?
The IUPAC name of 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid (CID 178187612) is 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid?
The canonical SMILES for 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid is O=C(O)C1CN(CC2CCCO2)CC2C(=O)N(c3ccccc3)NC12.
What is the InChIKey of 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid?
The InChIKey is FCLXIWIVBPTNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-17-14-10-20(9-13-7-4-8-25-13)11-15(18(23)24)16(14)19-21(17)12-5-2-1-3-6-12/h1-3,5-6,13-16,19H,4,7-11H2,(H,23,24).
What are the key properties of 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid?
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 178187612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).