[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate

C18H19ClN4O3S — CID 58834104

IUPAC[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate
SMILESCc1sc(-c2ccc(Cl)cc2)nc1-c1c(OC(=O)N(C)C)n(C)n(C)c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-10-14(20-15(27-10)11-6-8-12(19)9-7-11)13-16(24)22(4)23(5)17(13)26-18(25)21(2)3/h6-9H,1-5H3
InChIKeyCQVACGVSVQBOLK-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.54
Rot. Bonds3

About [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate

[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate (PubChem CID 58834104) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate
PubChem CID58834104
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate
SMILESCc1sc(-c2ccc(Cl)cc2)nc1-c1c(OC(=O)N(C)C)n(C)n(C)c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-10-14(20-15(27-10)11-6-8-12(19)9-7-11)13-16(24)22(4)23(5)17(13)26-18(25)21(2)3/h6-9H,1-5H3
InChIKeyCQVACGVSVQBOLK-UHFFFAOYSA-N
XLogP3.54
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate (CID 58834104) is [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate is Cc1sc(-c2ccc(Cl)cc2)nc1-c1c(OC(=O)N(C)C)n(C)n(C)c1=O.
What is the InChIKey of [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate?
The InChIKey is CQVACGVSVQBOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-10-14(20-15(27-10)11-6-8-12(19)9-7-11)13-16(24)22(4)23(5)17(13)26-18(25)21(2)3/h6-9H,1-5H3.
What are the key properties of [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate?
[4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate has a molecular weight of 406.90 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-1,2-dimethyl-5-oxopyrazol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 58834104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).