methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate

C18H19ClN4O4S — CID 19442251

IUPACmethyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1noc(C)c1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C18H19ClN4O4S/c1-8-6-12(18(25)26-5)17(28-8)20-16(24)15-13(11(4)27-22-15)7-23-10(3)14(19)9(2)21-23/h6H,7H2,1-5H3,(H,20,24)
InChIKeyVHMQQIIELNXOPM-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19442251) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19442251
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Namemethyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1noc(C)c1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C18H19ClN4O4S/c1-8-6-12(18(25)26-5)17(28-8)20-16(24)15-13(11(4)27-22-15)7-23-10(3)14(19)9(2)21-23/h6H,7H2,1-5H3,(H,20,24)
InChIKeyVHMQQIIELNXOPM-UHFFFAOYSA-N
XLogP3.91
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19442267
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181
methyl 5-methyl-2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19488295
methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19476964
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442268
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442219
N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442275
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442298
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442151
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498591
methyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19413797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 19442251) is methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)c1noc(C)c1Cn1nc(C)c(Cl)c1C.
What is the InChIKey of methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is VHMQQIIELNXOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-8-6-12(18(25)26-5)17(28-8)20-16(24)15-13(11(4)27-22-15)7-23-10(3)14(19)9(2)21-23/h6H,7H2,1-5H3,(H,20,24).
What are the key properties of methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19442251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).