[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C20H20N4O4S — CID 7214595

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(C)[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20N4O4S/c1-12(2)17(18(25)22-20(21)27)28-19(26)15-11-14(16-9-6-10-29-16)23-24(15)13-7-4-3-5-8-13/h3-12,17H,1-2H3,(H3,21,22,25,27)/t17-/m0/s1
InChIKeyKITVEFFGYSQCMT-KRWDZBQOSA-N
MW412.47 g/mol
LogP2.98
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 7214595) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID7214595
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(C)[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20N4O4S/c1-12(2)17(18(25)22-20(21)27)28-19(26)15-11-14(16-9-6-10-29-16)23-24(15)13-7-4-3-5-8-13/h3-12,17H,1-2H3,(H3,21,22,25,27)/t17-/m0/s1
InChIKeyKITVEFFGYSQCMT-KRWDZBQOSA-N
XLogP2.98
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 7214595) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CC(C)[C@H](OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is KITVEFFGYSQCMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(2)17(18(25)22-20(21)27)28-19(26)15-11-14(16-9-6-10-29-16)23-24(15)13-7-4-3-5-8-13/h3-12,17H,1-2H3,(H3,21,22,25,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7214595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).