1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea

C17H24N4O2S — CID 75432460

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C17H24N4O2S/c1-5-15-14(16(6-2)21(3)20-15)11-18-17(22)19-12-8-7-9-13(10-12)24(4)23/h7-10H,5-6,11H2,1-4H3,(H2,18,19,22)
InChIKeyKRIHNAVXHOKLDA-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.60
Rot. Bonds6

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea (PubChem CID 75432460) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea
PubChem CID75432460
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C17H24N4O2S/c1-5-15-14(16(6-2)21(3)20-15)11-18-17(22)19-12-8-7-9-13(10-12)24(4)23/h7-10H,5-6,11H2,1-4H3,(H2,18,19,22)
InChIKeyKRIHNAVXHOKLDA-UHFFFAOYSA-N
XLogP2.60
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea (CID 75432460) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea is CCc1nn(C)c(CC)c1CNC(=O)Nc1cccc(S(C)=O)c1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
The InChIKey is KRIHNAVXHOKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-5-15-14(16(6-2)21(3)20-15)11-18-17(22)19-12-8-7-9-13(10-12)24(4)23/h7-10H,5-6,11H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea has a molecular weight of 348.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea is sourced from PubChem (CID 75432460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).