(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

C24H29N3O2 — CID 159847946

IUPAC(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(C3CCCCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-17(18-8-4-2-5-9-18)12-22(29)14-20-13-19-15-25-27(21-10-6-3-7-11-21)24(19)23(16-28)26-20/h2,4-5,8-9,13,15,17,21,28H,3,6-7,10-12,14,16H2,1H3/t17-/m0/s1
InChIKeyNPOANGREQKKPTE-KRWDZBQOSA-N
MW391.52 g/mol
LogP4.73
Rot. Bonds7

About (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (PubChem CID 159847946) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
PubChem CID159847946
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(C3CCCCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-17(18-8-4-2-5-9-18)12-22(29)14-20-13-19-15-25-27(21-10-6-3-7-11-21)24(19)23(16-28)26-20/h2,4-5,8-9,13,15,17,21,28H,3,6-7,10-12,14,16H2,1H3/t17-/m0/s1
InChIKeyNPOANGREQKKPTE-KRWDZBQOSA-N
XLogP4.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (CID 159847946) is (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is C[C@@H](CC(=O)Cc1cc2cnn(C3CCCCC3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The InChIKey is NPOANGREQKKPTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17(18-8-4-2-5-9-18)12-22(29)14-20-13-19-15-25-27(21-10-6-3-7-11-21)24(19)23(16-28)26-20/h2,4-5,8-9,13,15,17,21,28H,3,6-7,10-12,14,16H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one has a molecular weight of 391.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 159847946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).