[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C22H25N3O3S — CID 7221854

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(C)C
InChIInChI=1S/C22H25N3O3S/c1-15(2)24(16(3)4)21(26)14-28-22(27)19-13-18(20-11-8-12-29-20)23-25(19)17-9-6-5-7-10-17/h5-13,15-16H,14H2,1-4H3
InChIKeyBNZYRKHBWBKHBY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.40
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 7221854) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID7221854
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(C)C
InChIInChI=1S/C22H25N3O3S/c1-15(2)24(16(3)4)21(26)14-28-22(27)19-13-18(20-11-8-12-29-20)23-25(19)17-9-6-5-7-10-17/h5-13,15-16H,14H2,1-4H3
InChIKeyBNZYRKHBWBKHBY-UHFFFAOYSA-N
XLogP4.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 24526502
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221881
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005
[2-(2-acetylanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503754
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 18274055

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 7221854) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CC(C)N(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is BNZYRKHBWBKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)24(16(3)4)21(26)14-28-22(27)19-13-18(20-11-8-12-29-20)23-25(19)17-9-6-5-7-10-17/h5-13,15-16H,14H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7221854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).