(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone

C22H27N5O2 — CID 178039740

IUPAC(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone
SMILESCCCC1C(O)N(C)CCN1C(=O)c1cccc(-c2cnc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C22H27N5O2/c1-4-6-19-22(29)26(3)9-10-27(19)21(28)16-8-5-7-15(11-16)17-12-18-14(2)24-25-20(18)23-13-17/h5,7-8,11-13,19,22,29H,4,6,9-10H2,1-3H3,(H,23,24,25)
InChIKeyHZKFUUZZKDPYAA-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.81
Rot. Bonds4

About (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone

(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone (PubChem CID 178039740) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone
PubChem CID178039740
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone
SMILESCCCC1C(O)N(C)CCN1C(=O)c1cccc(-c2cnc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C22H27N5O2/c1-4-6-19-22(29)26(3)9-10-27(19)21(28)16-8-5-7-15(11-16)17-12-18-14(2)24-25-20(18)23-13-17/h5,7-8,11-13,19,22,29H,4,6,9-10H2,1-3H3,(H,23,24,25)
InChIKeyHZKFUUZZKDPYAA-UHFFFAOYSA-N
XLogP2.81
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone?
The IUPAC name of (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone (CID 178039740) is (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone.
What is the SMILES notation for (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone?
The canonical SMILES for (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone is CCCC1C(O)N(C)CCN1C(=O)c1cccc(-c2cnc3n[nH]c(C)c3c2)c1.
What is the InChIKey of (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone?
The InChIKey is HZKFUUZZKDPYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-6-19-22(29)26(3)9-10-27(19)21(28)16-8-5-7-15(11-16)17-12-18-14(2)24-25-20(18)23-13-17/h5,7-8,11-13,19,22,29H,4,6,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone?
(3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methyl-2-propylpiperazin-1-yl)-[3-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanone is sourced from PubChem (CID 178039740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).