(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid

C21H30N4O3 — CID 120514222

IUPAC(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCC[C@H](C(=O)O)C3)c12
InChIInChI=1S/C21H30N4O3/c1-12(2)16-10-15(19(26)24-9-7-8-14(11-24)20(27)28)17-13(3)23-25(18(17)22-16)21(4,5)6/h10,12,14H,7-9,11H2,1-6H3,(H,27,28)/t14-/m0/s1
InChIKeyAGYKDWVKOWZADH-AWEZNQCLSA-N
MW386.50 g/mol
LogP3.55
Rot. Bonds3

About (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 120514222) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID120514222
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCC[C@H](C(=O)O)C3)c12
InChIInChI=1S/C21H30N4O3/c1-12(2)16-10-15(19(26)24-9-7-8-14(11-24)20(27)28)17-13(3)23-25(18(17)22-16)21(4,5)6/h10,12,14H,7-9,11H2,1-6H3,(H,27,28)/t14-/m0/s1
InChIKeyAGYKDWVKOWZADH-AWEZNQCLSA-N
XLogP3.55
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952357
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 120815505
[2-(aminomethyl)pyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119633117
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 120805300
4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55840032
1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55973835
(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperazin-1-yl)methanone
CID 119472124
(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55754944
1-tert-butyl-3-methyl-N-(5-piperidin-1-yl-2-pyridinyl)-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 60516251
N-benzyl-2-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
CID 55791061
N-(2-amino-2-methylpropyl)-1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119628648
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398868

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid (CID 120514222) is (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCC[C@H](C(=O)O)C3)c12.
What is the InChIKey of (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is AGYKDWVKOWZADH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-12(2)16-10-15(19(26)24-9-7-8-14(11-24)20(27)28)17-13(3)23-25(18(17)22-16)21(4,5)6/h10,12,14H,7-9,11H2,1-6H3,(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120514222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).