1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea

C16H21ClN4O3S — CID 74234130

IUPAC1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea
SMILESCCS(=O)(=O)CCNC(=O)Nc1cc(C)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O3S/c1-3-25(23,24)8-7-18-16(22)19-15-9-12(2)20-21(15)11-13-5-4-6-14(17)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,22)
InChIKeyNMUIENCTXDOPEU-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.45
Rot. Bonds7

About 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea

1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea (PubChem CID 74234130) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea
PubChem CID74234130
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea
SMILESCCS(=O)(=O)CCNC(=O)Nc1cc(C)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4O3S/c1-3-25(23,24)8-7-18-16(22)19-15-9-12(2)20-21(15)11-13-5-4-6-14(17)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,22)
InChIKeyNMUIENCTXDOPEU-UHFFFAOYSA-N
XLogP2.45
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea (CID 74234130) is 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea is CCS(=O)(=O)CCNC(=O)Nc1cc(C)nn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea?
The InChIKey is NMUIENCTXDOPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-3-25(23,24)8-7-18-16(22)19-15-9-12(2)20-21(15)11-13-5-4-6-14(17)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea?
1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea has a molecular weight of 384.89 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-ethylsulfonylethyl)urea is sourced from PubChem (CID 74234130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).