1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea

C18H23ClN4O5S — CID 69063738

IUPAC1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H23ClN4O5S/c1-6-21(3)18(26)23(7-2)15-13(29(5,27)28)9-8-11(14(15)19)16(24)12-10-20-22(4)17(12)25/h8-10,20H,6-7H2,1-5H3
InChIKeyKNHFQSDURANYIG-UHFFFAOYSA-N
MW442.93 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea

1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea (PubChem CID 69063738) has the molecular formula C18H23ClN4O5S and a molecular weight of 442.93 g/mol. Its IUPAC name is 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea.

Molecular Properties

Compound Name1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
PubChem CID69063738
Molecular FormulaC18H23ClN4O5S
Molecular Weight442.93 g/mol
Exact Mass442.11
IUPAC Name1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H23ClN4O5S/c1-6-21(3)18(26)23(7-2)15-13(29(5,27)28)9-8-11(14(15)19)16(24)12-10-20-22(4)17(12)25/h8-10,20H,6-7H2,1-5H3
InChIKeyKNHFQSDURANYIG-UHFFFAOYSA-N
XLogP1.90
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea?
The IUPAC name of 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea (CID 69063738) is 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea.
What is the SMILES notation for 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea?
The canonical SMILES for 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea is CCN(C)C(=O)N(CC)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea?
The InChIKey is KNHFQSDURANYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O5S/c1-6-21(3)18(26)23(7-2)15-13(29(5,27)28)9-8-11(14(15)19)16(24)12-10-20-22(4)17(12)25/h8-10,20H,6-7H2,1-5H3.
What are the key properties of 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea?
1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea has a molecular weight of 442.93 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea is sourced from PubChem (CID 69063738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).