1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea

C14H17N5O3S — CID 94179429

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccc(-n2cccn2)nc1
InChIInChI=1S/C14H17N5O3S/c20-14(16-8-11-4-7-23(21,22)10-11)18-12-2-3-13(15-9-12)19-6-1-5-17-19/h1-3,5-6,9,11H,4,7-8,10H2,(H2,16,18,20)/t11-/m1/s1
InChIKeyXQHHTEJQWMVBKC-LLVKDONJSA-N
MW335.39 g/mol
LogP0.82
Rot. Bonds4

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea (PubChem CID 94179429) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
PubChem CID94179429
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccc(-n2cccn2)nc1
InChIInChI=1S/C14H17N5O3S/c20-14(16-8-11-4-7-23(21,22)10-11)18-12-2-3-13(15-9-12)19-6-1-5-17-19/h1-3,5-6,9,11H,4,7-8,10H2,(H2,16,18,20)/t11-/m1/s1
InChIKeyXQHHTEJQWMVBKC-LLVKDONJSA-N
XLogP0.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea with MolForge

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-(6-pyrazol-1-yl-3-pyridinyl)-3-(pyridin-2-ylmethyl)urea
CID 47040705
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
N-(6-pyrazol-1-yl-3-pyridinyl)acetamide
CID 47153389
1-[2-(2-methylpiperidin-1-yl)ethyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 71895021
4-amino-N-(6-pyrazol-1-yl-3-pyridinyl)cyclohexane-1-carboxamide
CID 60849056
2-(cyclopropylamino)-N-(6-pyrazol-1-yl-3-pyridinyl)acetamide
CID 60841807

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea (CID 94179429) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea is O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ccc(-n2cccn2)nc1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea?
The InChIKey is XQHHTEJQWMVBKC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N5O3S/c20-14(16-8-11-4-7-23(21,22)10-11)18-12-2-3-13(15-9-12)19-6-1-5-17-19/h1-3,5-6,9,11H,4,7-8,10H2,(H2,16,18,20)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea has a molecular weight of 335.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 94179429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).