1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea

C20H21ClN4OS — CID 17183430

IUPAC1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C20H21ClN4OS/c1-13-19(23-20(26)22-16-8-6-9-17(11-16)27-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,26)
InChIKeyYFACPXDEEZLNRW-UHFFFAOYSA-N
MW400.94 g/mol
LogP5.57
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea

1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 17183430) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID17183430
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C20H21ClN4OS/c1-13-19(23-20(26)22-16-8-6-9-17(11-16)27-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,26)
InChIKeyYFACPXDEEZLNRW-UHFFFAOYSA-N
XLogP5.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17378273
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea (CID 17183430) is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is YFACPXDEEZLNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-19(23-20(26)22-16-8-6-9-17(11-16)27-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea?
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 400.94 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 17183430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).