1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea

C21H24N4OS — CID 45197403

IUPAC1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)c2cnn(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C21H24N4OS/c1-14-7-5-6-8-20(14)25-16(3)19(13-22-25)15(2)23-21(26)24-17-9-11-18(27-4)12-10-17/h5-13,15H,1-4H3,(H2,23,24,26)
InChIKeyGCRRBAXKOSTZBE-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.09
Rot. Bonds5

About 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea

1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 45197403) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID45197403
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)c2cnn(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C21H24N4OS/c1-14-7-5-6-8-20(14)25-16(3)19(13-22-25)15(2)23-21(26)24-17-9-11-18(27-4)12-10-17/h5-13,15H,1-4H3,(H2,23,24,26)
InChIKeyGCRRBAXKOSTZBE-UHFFFAOYSA-N
XLogP5.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-3-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]urea
CID 42558008
N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-methylsulfanylacetamide
CID 26332266
ethyl 2-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoylamino]acetate
CID 42194625
5-methyl-1-(2-methylphenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55962377
2-(2-chloro-4-fluorophenyl)-N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]acetamide
CID 42525671
N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-pyridin-3-ylacetamide
CID 25280345
2-methoxy-N-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]pyrimidine-5-carboxamide
CID 97153776
1,3-dimethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2,6-dioxopyrimidine-4-carboxamide
CID 45223694
methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate
CID 45222272
N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 45176025
1-ethyl-N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 42591847
1-ethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 45191349

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea (CID 45197403) is 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NC(C)c2cnn(-c3ccccc3C)c2C)cc1.
What is the InChIKey of 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is GCRRBAXKOSTZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14-7-5-6-8-20(14)25-16(3)19(13-22-25)15(2)23-21(26)24-17-9-11-18(27-4)12-10-17/h5-13,15H,1-4H3,(H2,23,24,26).
What are the key properties of 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea?
1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 380.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 45197403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).