[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H20ClN3O3S — CID 2525175

IUPAC[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1
InChIInChI=1S/C19H20ClN3O3S/c1-4-22(5-2)17(24)11-26-19(25)16-10-15-12(3)21-23(18(15)27-16)14-8-6-7-13(20)9-14/h6-10H,4-5,11H2,1-3H3
InChIKeyZROPWEWPUINCJW-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.07
Rot. Bonds6

About [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2525175) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2525175
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1
InChIInChI=1S/C19H20ClN3O3S/c1-4-22(5-2)17(24)11-26-19(25)16-10-15-12(3)21-23(18(15)27-16)14-8-6-7-13(20)9-14/h6-10H,4-5,11H2,1-3H3
InChIKeyZROPWEWPUINCJW-UHFFFAOYSA-N
XLogP4.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 24573312
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 30507119
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527284
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
N-[(2S)-1-aminopropan-2-yl]-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120508597
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527304
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2525175) is [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCN(CC)C(=O)COC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZROPWEWPUINCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-4-22(5-2)17(24)11-26-19(25)16-10-15-12(3)21-23(18(15)27-16)14-8-6-7-13(20)9-14/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 405.91 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).