1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea

C12H20N4O3S — CID 154739659

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H20N4O3S/c1-9(2)6-16-7-11(5-13-16)15-12(17)14-10-3-4-20(18,19)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,15,17)
InChIKeyDCOJSRMOCGWRLX-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.85
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea

1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea (PubChem CID 154739659) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
PubChem CID154739659
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H20N4O3S/c1-9(2)6-16-7-11(5-13-16)15-12(17)14-10-3-4-20(18,19)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,15,17)
InChIKeyDCOJSRMOCGWRLX-UHFFFAOYSA-N
XLogP0.85
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 56725947
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-cycloheptyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200421
1-(1-acetylpiperidin-4-yl)-3-(1-ethylpyrazol-4-yl)urea
CID 47200172
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 139011819
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
CID 126770316
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
2-(methylamino)-N-[1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 119809382
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-cyclohexyl-1-(2-methylpropyl)pyrazol-4-amine
CID 115777714
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea (CID 154739659) is 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea is CC(C)Cn1cc(NC(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea?
The InChIKey is DCOJSRMOCGWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-9(2)6-16-7-11(5-13-16)15-12(17)14-10-3-4-20(18,19)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea has a molecular weight of 300.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea is sourced from PubChem (CID 154739659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).