[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C20H19N3O3S — CID 7214597

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C20H19N3O3S/c1-13(19(24)21-14-9-10-14)26-20(25)17-12-16(18-8-5-11-27-18)22-23(17)15-6-3-2-4-7-15/h2-8,11-14H,9-10H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeySJIYDVLNYBXEKY-ZDUSSCGKSA-N
MW381.46 g/mol
LogP3.42
Rot. Bonds6

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 7214597) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID7214597
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC1CC1
InChIInChI=1S/C20H19N3O3S/c1-13(19(24)21-14-9-10-14)26-20(25)17-12-16(18-8-5-11-27-18)22-23(17)15-6-3-2-4-7-15/h2-8,11-14H,9-10H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeySJIYDVLNYBXEKY-ZDUSSCGKSA-N
XLogP3.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560848
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214595
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998890
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509385
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 7214597) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is C[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is SJIYDVLNYBXEKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(19(24)21-14-9-10-14)26-20(25)17-12-16(18-8-5-11-27-18)22-23(17)15-6-3-2-4-7-15/h2-8,11-14H,9-10H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7214597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).