1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C13H17N5O3S — CID 94881457

IUPAC1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCc1nn(C)c2ncc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc12
InChIInChI=1S/C13H17N5O3S/c1-8-11-5-10(6-14-12(11)18(2)17-8)16-13(19)15-9-3-4-22(20,21)7-9/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyIBHQRRAMOIFCEP-VIFPVBQESA-N
MW323.38 g/mol
LogP0.59
Rot. Bonds2

About 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 94881457) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID94881457
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCc1nn(C)c2ncc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc12
InChIInChI=1S/C13H17N5O3S/c1-8-11-5-10(6-14-12(11)18(2)17-8)16-13(19)15-9-3-4-22(20,21)7-9/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyIBHQRRAMOIFCEP-VIFPVBQESA-N
XLogP0.59
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631445
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
CID 94165404
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methylcyclopentane-1-carboxamide
CID 134042789
2-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)cyclohexane-1-carboxamide
CID 64822961
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 51334705
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
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CID 95126923
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CID 95126845
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(3-hydroxybutyl)urea
CID 111336846
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(furan-3-ylmethyl)urea
CID 56813426
4-benzamido-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)piperidine-1-carboxamide
CID 86993976
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 94881457) is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is Cc1nn(C)c2ncc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc12.
What is the InChIKey of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is IBHQRRAMOIFCEP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8-11-5-10(6-14-12(11)18(2)17-8)16-13(19)15-9-3-4-22(20,21)7-9/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16,19)/t9-/m0/s1.
What are the key properties of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 323.38 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 94881457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).