5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C21H25N3O4 — CID 95190815

IUPAC5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C21H25N3O4/c25-20(16-9-12-28-14-16)23-11-8-18-17(13-23)19(21(26)27)22-24(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,26,27)/t16-/m0/s1
InChIKeyLJCAJVQMWNNNIS-INIZCTEOSA-N
MW383.45 g/mol
LogP2.14
Rot. Bonds6

About 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 95190815) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID95190815
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C21H25N3O4/c25-20(16-9-12-28-14-16)23-11-8-18-17(13-23)19(21(26)27)22-24(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,26,27)/t16-/m0/s1
InChIKeyLJCAJVQMWNNNIS-INIZCTEOSA-N
XLogP2.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-methylazepan-2-yl]-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 26133918
morpholin-4-yl-[5-(oxan-4-yl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26213976
5-(2-methyl-1H-imidazole-5-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56702476
(2-methylpyrazol-3-yl)-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 26222128
(2R)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-morpholin-4-ylpropan-1-one
CID 26138972
5-(cyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56713769
4-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 45160636
2,2-dimethyl-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 26137509
1-(3-pyridin-3-ylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56723345
2-cyclohexyl-1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 26232763
ethyl 1-[(4-methoxyphenyl)methyl]-5-[(3R)-oxolane-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26142747
3-cyclopentyl-1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 26225945

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 95190815) is 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is O=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2.
What is the InChIKey of 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is LJCAJVQMWNNNIS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-20(16-9-12-28-14-16)23-11-8-18-17(13-23)19(21(26)27)22-24(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,26,27)/t16-/m0/s1.
What are the key properties of 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).