1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

C15H26N4O3S — CID 94178790

IUPAC1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCc1cc(C)n(C[C@H](C)CNC(=O)NC[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H26N4O3S/c1-11(9-19-13(3)6-12(2)18-19)7-16-15(20)17-8-14-4-5-23(21,22)10-14/h6,11,14H,4-5,7-10H2,1-3H3,(H2,16,17,20)/t11-,14-/m1/s1
InChIKeyPEXIZIZOCIGDNC-BXUZGUMPSA-N
MW342.47 g/mol
LogP0.87
Rot. Bonds6

About 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 94178790) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID94178790
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCc1cc(C)n(C[C@H](C)CNC(=O)NC[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H26N4O3S/c1-11(9-19-13(3)6-12(2)18-19)7-16-15(20)17-8-14-4-5-23(21,22)10-14/h6,11,14H,4-5,7-10H2,1-3H3,(H2,16,17,20)/t11-,14-/m1/s1
InChIKeyPEXIZIZOCIGDNC-BXUZGUMPSA-N
XLogP0.87
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
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CID 124806697
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
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CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
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1-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 86838513
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
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1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
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1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (CID 94178790) is 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is Cc1cc(C)n(C[C@H](C)CNC(=O)NC[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is PEXIZIZOCIGDNC-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-11(9-19-13(3)6-12(2)18-19)7-16-15(20)17-8-14-4-5-23(21,22)10-14/h6,11,14H,4-5,7-10H2,1-3H3,(H2,16,17,20)/t11-,14-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 342.47 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 94178790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).