4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

C18H18N4O3S — CID 135632414

IUPAC4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccc(C#N)cc1)CC(=O)N2
InChIInChI=1S/C18H18N4O3S/c1-11-17-15(13-4-2-12(9-19)3-5-13)8-16(23)20-18(17)22(21-11)14-6-7-26(24,25)10-14/h2-5,14-15H,6-8,10H2,1H3,(H,20,23)
InChIKeyBKQWIWLVVJJENO-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.90
Rot. Bonds2

About 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (PubChem CID 135632414) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
PubChem CID135632414
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccc(C#N)cc1)CC(=O)N2
InChIInChI=1S/C18H18N4O3S/c1-11-17-15(13-4-2-12(9-19)3-5-13)8-16(23)20-18(17)22(21-11)14-6-7-26(24,25)10-14/h2-5,14-15H,6-8,10H2,1H3,(H,20,23)
InChIKeyBKQWIWLVVJJENO-UHFFFAOYSA-N
XLogP1.90
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887344
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887238
4-[(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136887411
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(4-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887557
4-(3-chloro-4-hydroxyphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632932
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632756
(4R)-4-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887381
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887227
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(3-methylthiophen-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632528
(4S)-4-(2-bromophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800388
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800421
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887447

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (CID 135632414) is 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is Cc1nn(C2CCS(=O)(=O)C2)c2c1C(c1ccc(C#N)cc1)CC(=O)N2.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The InChIKey is BKQWIWLVVJJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-17-15(13-4-2-12(9-19)3-5-13)8-16(23)20-18(17)22(21-11)14-6-7-26(24,25)10-14/h2-5,14-15H,6-8,10H2,1H3,(H,20,23).
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile has a molecular weight of 370.43 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1-dioxothiolan-3-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135632414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).