[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

C24H21ClN4O4 — CID 55503625

IUPAC[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCc1cc(NC(=O)C(C)OC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)on1
InChIInChI=1S/C24H21ClN4O4/c1-15-12-21(33-28-15)26-24(31)16(2)32-22(30)13-18-14-29(20-6-4-3-5-7-20)27-23(18)17-8-10-19(25)11-9-17/h3-12,14,16H,13H2,1-2H3,(H,26,31)
InChIKeyAXYDOTWOSCHRBY-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.60
Rot. Bonds7

About [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (PubChem CID 55503625) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
PubChem CID55503625
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCc1cc(NC(=O)C(C)OC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)on1
InChIInChI=1S/C24H21ClN4O4/c1-15-12-21(33-28-15)26-24(31)16(2)32-22(30)13-18-14-29(20-6-4-3-5-7-20)27-23(18)17-8-10-19(25)11-9-17/h3-12,14,16H,13H2,1-2H3,(H,26,31)
InChIKeyAXYDOTWOSCHRBY-UHFFFAOYSA-N
XLogP4.60
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (CID 55503625) is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is Cc1cc(NC(=O)C(C)OC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)on1.
What is the InChIKey of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The InChIKey is AXYDOTWOSCHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-15-12-21(33-28-15)26-24(31)16(2)32-22(30)13-18-14-29(20-6-4-3-5-7-20)27-23(18)17-8-10-19(25)11-9-17/h3-12,14,16H,13H2,1-2H3,(H,26,31).
What are the key properties of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate has a molecular weight of 464.91 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 55503625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).