1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea

C13H13F3N4O2S — CID 75434351

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2S/c1-7-11(8(2)20-19-7)18-12(21)17-9-3-5-10(6-4-9)23(22)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIXYKFHKVQZBOJY-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.30
Rot. Bonds3

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea (PubChem CID 75434351) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
PubChem CID75434351
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2S/c1-7-11(8(2)20-19-7)18-12(21)17-9-3-5-10(6-4-9)23(22)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIXYKFHKVQZBOJY-UHFFFAOYSA-N
XLogP3.30
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]benzoic acid
CID 61202247
1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 75434316
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
CID 75434300
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61341795
1-tert-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 43547022
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797260
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 75434254
[4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]ethyl]phenyl]urea
CID 43777234
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 113433831
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide
CID 43546989
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 86847428
1-[3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea
CID 42874323

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea (CID 75434351) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea is Cc1n[nH]c(C)c1NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The InChIKey is IXYKFHKVQZBOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-7-11(8(2)20-19-7)18-12(21)17-9-3-5-10(6-4-9)23(22)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea has a molecular weight of 346.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea is sourced from PubChem (CID 75434351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).