(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

C21H30N4O2 — CID 126791104

IUPAC(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3C[C@@H](CO)[C@H](C)C3)c12
InChIInChI=1S/C21H30N4O2/c1-12-9-24(10-15(12)11-26)20(27)16-8-17(14-6-7-14)22-19-18(16)13(2)23-25(19)21(3,4)5/h8,12,14-15,26H,6-7,9-11H2,1-5H3/t12-,15+/m1/s1
InChIKeyXTOJSUCDHXHCDF-DOMZBBRYSA-N
MW370.50 g/mol
LogP3.07
Rot. Bonds3

About (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 126791104) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
PubChem CID126791104
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3C[C@@H](CO)[C@H](C)C3)c12
InChIInChI=1S/C21H30N4O2/c1-12-9-24(10-15(12)11-26)20(27)16-8-17(14-6-7-14)22-19-18(16)13(2)23-25(19)21(3,4)5/h8,12,14-15,26H,6-7,9-11H2,1-5H3/t12-,15+/m1/s1
InChIKeyXTOJSUCDHXHCDF-DOMZBBRYSA-N
XLogP3.07
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (CID 126791104) is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3C[C@@H](CO)[C@H](C)C3)c12.
What is the InChIKey of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is XTOJSUCDHXHCDF-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-12-9-24(10-15(12)11-26)20(27)16-8-17(14-6-7-14)22-19-18(16)13(2)23-25(19)21(3,4)5/h8,12,14-15,26H,6-7,9-11H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 126791104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).