1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

C22H22Cl2N6O2 — CID 74924790

IUPAC1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCC1NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)C1C
InChIInChI=1S/C22H22Cl2N6O2/c1-12-13(2)25-21(28-20(12)31)30-19(11-18(29-30)14-6-4-3-5-7-14)27-22(32)26-15-8-9-16(23)17(24)10-15/h3-13,21,25H,1-2H3,(H,28,31)(H2,26,27,32)
InChIKeyVCNXHHMLUGOFAK-UHFFFAOYSA-N
MW473.36 g/mol
LogP4.70
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924790) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
PubChem CID74924790
Molecular FormulaC22H22Cl2N6O2
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Name1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCC1NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)C1C
InChIInChI=1S/C22H22Cl2N6O2/c1-12-13(2)25-21(28-20(12)31)30-19(11-18(29-30)14-6-4-3-5-7-14)27-22(32)26-15-8-9-16(23)17(24)10-15/h3-13,21,25H,1-2H3,(H,28,31)(H2,26,27,32)
InChIKeyVCNXHHMLUGOFAK-UHFFFAOYSA-N
XLogP4.70
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-(4-methylphenyl)urea
CID 74924907
1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924903
1-benzhydryl-3-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
CID 74924728
1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924752
1-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-phenylurea
CID 74924709
1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924990
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924708
1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea
CID 74924750
1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
CID 74924627
1-cyclohexyl-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924593
2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
CID 74798114
1-[2-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-3-(3-methylphenyl)urea
CID 74924844

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (CID 74924790) is 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is CC1NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)C1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The InChIKey is VCNXHHMLUGOFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-12-13(2)25-21(28-20(12)31)30-19(11-18(29-30)14-6-4-3-5-7-14)27-22(32)26-15-8-9-16(23)17(24)10-15/h3-13,21,25H,1-2H3,(H,28,31)(H2,26,27,32).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 473.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).