[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H19ClN4O4S — CID 46620714

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)no1
InChIInChI=1S/C21H19ClN4O4S/c1-11-8-18(25-30-11)23-19(27)13(3)29-21(28)17-9-15-12(2)24-26(20(15)31-17)10-14-6-4-5-7-16(14)22/h4-9,13H,10H2,1-3H3,(H,23,25,27)
InChIKeyXDAALIFQGYYOCU-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.59
Rot. Bonds6

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46620714) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46620714
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)no1
InChIInChI=1S/C21H19ClN4O4S/c1-11-8-18(25-30-11)23-19(27)13(3)29-21(28)17-9-15-12(2)24-26(20(15)31-17)10-14-6-4-5-7-16(14)22/h4-9,13H,10H2,1-3H3,(H,23,25,27)
InChIKeyXDAALIFQGYYOCU-UHFFFAOYSA-N
XLogP4.59
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46620714) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1cc(NC(=O)C(C)OC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)no1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is XDAALIFQGYYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-11-8-18(25-30-11)23-19(27)13(3)29-21(28)17-9-15-12(2)24-26(20(15)31-17)10-14-6-4-5-7-16(14)22/h4-9,13H,10H2,1-3H3,(H,23,25,27).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 458.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46620714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).