[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C21H23N3O4S — CID 16619989

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)C2CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-17-10-18(29-20(17)23(2)22-13)21(26)28-12-19(25)24(15-6-7-15)11-14-4-8-16(27-3)9-5-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3
InChIKeyKPEPDUWEDSIYRW-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.30
Rot. Bonds7

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16619989) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16619989
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)C2CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-13-17-10-18(29-20(17)23(2)22-13)21(26)28-12-19(25)24(15-6-7-15)11-14-4-8-16(27-3)9-5-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3
InChIKeyKPEPDUWEDSIYRW-UHFFFAOYSA-N
XLogP3.30
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18201367
[2-(N-benzyl-3-methylanilino)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604245
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169936
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607178
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092389
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169949
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 30343934
N-[(1R)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 95277110
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16619989) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is COc1ccc(CN(C(=O)COC(=O)c2cc3c(C)nn(C)c3s2)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is KPEPDUWEDSIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-17-10-18(29-20(17)23(2)22-13)21(26)28-12-19(25)24(15-6-7-15)11-14-4-8-16(27-3)9-5-14/h4-5,8-10,15H,6-7,11-12H2,1-3H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16619989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).