1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

C22H26ClN5O3S — CID 166324644

IUPAC1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H26ClN5O3S/c1-15(2)27-32(30,31)14-18-6-4-17(5-7-18)12-24-22(29)25-21-16(3)13-28(26-21)20-10-8-19(23)9-11-20/h4-11,13,15,27H,12,14H2,1-3H3,(H2,24,25,26,29)
InChIKeyDKRSDRSGLBAHTR-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.98
Rot. Bonds8

About 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (PubChem CID 166324644) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
PubChem CID166324644
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H26ClN5O3S/c1-15(2)27-32(30,31)14-18-6-4-17(5-7-18)12-24-22(29)25-21-16(3)13-28(26-21)20-10-8-19(23)9-11-20/h4-11,13,15,27H,12,14H2,1-3H3,(H2,24,25,26,29)
InChIKeyDKRSDRSGLBAHTR-UHFFFAOYSA-N
XLogP3.98
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (CID 166324644) is 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The InChIKey is DKRSDRSGLBAHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-15(2)27-32(30,31)14-18-6-4-17(5-7-18)12-24-22(29)25-21-16(3)13-28(26-21)20-10-8-19(23)9-11-20/h4-11,13,15,27H,12,14H2,1-3H3,(H2,24,25,26,29).
What are the key properties of 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea has a molecular weight of 476.00 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 166324644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).