1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea

C19H24ClN5O4S — CID 11576089

IUPAC1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(C(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C19H24ClN5O4S/c1-19(2,3)15-12-16(22-17(26)21-14-6-4-13(20)5-7-14)25(23-15)18(27)24-8-10-30(28,29)11-9-24/h4-7,12H,8-11H2,1-3H3,(H2,21,22,26)
InChIKeyDRZLFRCJUKBZDD-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.18
Rot. Bonds2

About 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 11576089) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID11576089
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Name1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(C(=O)N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C19H24ClN5O4S/c1-19(2,3)15-12-16(22-17(26)21-14-6-4-13(20)5-7-14)25(23-15)18(27)24-8-10-30(28,29)11-9-24/h4-7,12H,8-11H2,1-3H3,(H2,21,22,26)
InChIKeyDRZLFRCJUKBZDD-UHFFFAOYSA-N
XLogP3.18
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 174482079
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
benzene;1-[3-tert-butyl-1-[3-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 143177007
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 42731468
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
CID 59420865
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 11576089) is 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(C(=O)N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is DRZLFRCJUKBZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c1-19(2,3)15-12-16(22-17(26)21-14-6-4-13(20)5-7-14)25(23-15)18(27)24-8-10-30(28,29)11-9-24/h4-7,12H,8-11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 453.95 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11576089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).