1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol

C17H18ClN5O2 — CID 155766778

IUPAC1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESOCC1(O)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-12-4-2-1-3-11(12)14-15-16(22-21-14)20-13(9-19-15)23-7-5-17(25,10-24)6-8-23/h1-4,9,24-25H,5-8,10H2,(H,20,21,22)
InChIKeyKRNUXBVLSFDQKD-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.00
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol

1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol (PubChem CID 155766778) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol
PubChem CID155766778
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESOCC1(O)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-12-4-2-1-3-11(12)14-15-16(22-21-14)20-13(9-19-15)23-7-5-17(25,10-24)6-8-23/h1-4,9,24-25H,5-8,10H2,(H,20,21,22)
InChIKeyKRNUXBVLSFDQKD-UHFFFAOYSA-N
XLogP2.00
TPSA98.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol (CID 155766778) is 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol is OCC1(O)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol?
The InChIKey is KRNUXBVLSFDQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-12-4-2-1-3-11(12)14-15-16(22-21-14)20-13(9-19-15)23-7-5-17(25,10-24)6-8-23/h1-4,9,24-25H,5-8,10H2,(H,20,21,22).
What are the key properties of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol?
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol has a molecular weight of 359.82 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 155766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).