[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H25N3O3S — CID 16527284

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C22H25N3O3S/c1-3-11-24(13-16-9-10-16)20(26)14-28-22(27)19-12-18-15(2)23-25(21(18)29-19)17-7-5-4-6-8-17/h4-8,12,16H,3,9-11,13-14H2,1-2H3
InChIKeyBSVQBQRASCEWEU-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.20
Rot. Bonds8

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16527284) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16527284
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C22H25N3O3S/c1-3-11-24(13-16-9-10-16)20(26)14-28-22(27)19-12-18-15(2)23-25(21(18)29-19)17-7-5-4-6-8-17/h4-8,12,16H,3,9-11,13-14H2,1-2H3
InChIKeyBSVQBQRASCEWEU-UHFFFAOYSA-N
XLogP4.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.20
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
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
N-(2-hydroxyethyl)-3-methyl-1-phenyl-N-propylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878541
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527304
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664372

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 16527284) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCCN(CC1CC1)C(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BSVQBQRASCEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-11-24(13-16-9-10-16)20(26)14-28-22(27)19-12-18-15(2)23-25(21(18)29-19)17-7-5-4-6-8-17/h4-8,12,16H,3,9-11,13-14H2,1-2H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16527284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).