(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H21N3O4S — CID 136899558

IUPAC(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-16-9-18(27-3)17(26-2)7-14(16)13-8-19(24)22-20-15(13)10-21-23(20)11-12-5-4-6-28-12/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyZHCPIMCHMXSDTN-CYBMUJFWSA-N
MW399.47 g/mol
LogP3.49
Rot. Bonds6

About (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899558) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136899558
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-16-9-18(27-3)17(26-2)7-14(16)13-8-19(24)22-20-15(13)10-21-23(20)11-12-5-4-6-28-12/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyZHCPIMCHMXSDTN-CYBMUJFWSA-N
XLogP3.49
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899580
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
(4S)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899655
2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899681
2-[2-[(4S)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899682
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136854148
(4S)-4-(1-propylimidazol-2-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713714
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655914
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899558) is (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1OC.
What is the InChIKey of (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZHCPIMCHMXSDTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-16-9-18(27-3)17(26-2)7-14(16)13-8-19(24)22-20-15(13)10-21-23(20)11-12-5-4-6-28-12/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 399.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).