(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H27N3O3 — CID 136697844

IUPAC(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2cccc(OCCO)c2)c2cnn(CC3CCCCC3)c2N1
InChIInChI=1S/C21H27N3O3/c25-9-10-27-17-8-4-7-16(11-17)18-12-20(26)23-21-19(18)13-22-24(21)14-15-5-2-1-3-6-15/h4,7-8,11,13,15,18,25H,1-3,5-6,9-10,12,14H2,(H,23,26)/t18-/m0/s1
InChIKeyLORFUAAAZDLQTN-SFHVURJKSA-N
MW369.47 g/mol
LogP3.31
Rot. Bonds6

About (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136697844) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136697844
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2cccc(OCCO)c2)c2cnn(CC3CCCCC3)c2N1
InChIInChI=1S/C21H27N3O3/c25-9-10-27-17-8-4-7-16(11-17)18-12-20(26)23-21-19(18)13-22-24(21)14-15-5-2-1-3-6-15/h4,7-8,11,13,15,18,25H,1-3,5-6,9-10,12,14H2,(H,23,26)/t18-/m0/s1
InChIKeyLORFUAAAZDLQTN-SFHVURJKSA-N
XLogP3.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169420538
4-[3-(2-methylpropoxy)phenyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135633071
1-(cyclopropylmethyl)-4-(6-methoxy-2-pyridinyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170502065
1-methyl-4-[3-(pyridin-3-ylmethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632597
1-(cyclopropylmethyl)-4-[1-(3-fluorophenyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170503423
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
1-(cyclopropylmethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169416644
(4S)-4-(3-methoxyphenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887725
(4R)-1-(4-chlorophenyl)-4-(3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833239
(4R)-4-(3-prop-2-ynoxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135950651
(4R)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899894
2-[3-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]acetamide
CID 135637602

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136697844) is (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@@H](c2cccc(OCCO)c2)c2cnn(CC3CCCCC3)c2N1.
What is the InChIKey of (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LORFUAAAZDLQTN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-9-10-27-17-8-4-7-16(11-17)18-12-20(26)23-21-19(18)13-22-24(21)14-15-5-2-1-3-6-15/h4,7-8,11,13,15,18,25H,1-3,5-6,9-10,12,14H2,(H,23,26)/t18-/m0/s1.
What are the key properties of (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 369.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(cyclohexylmethyl)-4-[3-(2-hydroxyethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136697844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).