[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C19H18ClN3O3S — CID 8879447

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C19H18ClN3O3S/c1-13-17(18(20)23(21-13)15-6-4-3-5-7-15)19(25)26-11-16(24)22(2)10-14-8-9-27-12-14/h3-9,12H,10-11H2,1-2H3
InChIKeyRNGMHEBNXBRALV-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.71
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8879447) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID8879447
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C19H18ClN3O3S/c1-13-17(18(20)23(21-13)15-6-4-3-5-7-15)19(25)26-11-16(24)22(2)10-14-8-9-27-12-14/h3-9,12H,10-11H2,1-2H3
InChIKeyRNGMHEBNXBRALV-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 35279160
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879539
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879553
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8567676
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747
5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27822859

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 8879447) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is RNGMHEBNXBRALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-13-17(18(20)23(21-13)15-6-4-3-5-7-15)19(25)26-11-16(24)22(2)10-14-8-9-27-12-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8879447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).