1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea

C24H30ClN5O4S — CID 70816346

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
SMILESCOc1cc(NC(=O)NCc2cc(C(C)(C)C)nn2-c2cccc(Cl)c2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C24H30ClN5O4S/c1-24(2,3)22-13-20(30(29-22)19-8-6-7-17(25)11-19)15-26-23(31)28-18-10-9-16(21(12-18)34-4)14-27-35(5,32)33/h6-13,27H,14-15H2,1-5H3,(H2,26,28,31)
InChIKeyCEYIIVXNPCQXIJ-UHFFFAOYSA-N
MW520.06 g/mol
LogP4.20
Rot. Bonds8

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea (PubChem CID 70816346) has the molecular formula C24H30ClN5O4S and a molecular weight of 520.06 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
PubChem CID70816346
Molecular FormulaC24H30ClN5O4S
Molecular Weight520.06 g/mol
Exact Mass519.17
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
SMILESCOc1cc(NC(=O)NCc2cc(C(C)(C)C)nn2-c2cccc(Cl)c2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C24H30ClN5O4S/c1-24(2,3)22-13-20(30(29-22)19-8-6-7-17(25)11-19)15-26-23(31)28-18-10-9-16(21(12-18)34-4)14-27-35(5,32)33/h6-13,27H,14-15H2,1-5H3,(H2,26,28,31)
InChIKeyCEYIIVXNPCQXIJ-UHFFFAOYSA-N
XLogP4.20
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea with MolForge

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Related Compounds

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
CID 70816600
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 71565792
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea
CID 71237933
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
CID 57334881

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea (CID 70816346) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea is COc1cc(NC(=O)NCc2cc(C(C)(C)C)nn2-c2cccc(Cl)c2)ccc1CNS(C)(=O)=O.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea?
The InChIKey is CEYIIVXNPCQXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-24(2,3)22-13-20(30(29-22)19-8-6-7-17(25)11-19)15-26-23(31)28-18-10-9-16(21(12-18)34-4)14-27-35(5,32)33/h6-13,27H,14-15H2,1-5H3,(H2,26,28,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea has a molecular weight of 520.06 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea is sourced from PubChem (CID 70816346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).