ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C25H22N4O4 — CID 86841285

IUPACethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C3CC3)cc2)n1
InChIInChI=1S/C25H22N4O4/c1-2-32-25(31)20-14-15-29(28-20)19-12-10-18(11-13-19)26-23(30)21-22(16-8-9-16)33-24(27-21)17-6-4-3-5-7-17/h3-7,10-16H,2,8-9H2,1H3,(H,26,30)
InChIKeyAQYZMODFHLXFND-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.83
Rot. Bonds7

About ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 86841285) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID86841285
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Nameethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C3CC3)cc2)n1
InChIInChI=1S/C25H22N4O4/c1-2-32-25(31)20-14-15-29(28-20)19-12-10-18(11-13-19)26-23(30)21-22(16-8-9-16)33-24(27-21)17-6-4-3-5-7-17/h3-7,10-16H,2,8-9H2,1H3,(H,26,30)
InChIKeyAQYZMODFHLXFND-UHFFFAOYSA-N
XLogP4.83
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 86841285) is ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C3CC3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is AQYZMODFHLXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-32-25(31)20-14-15-29(28-20)19-12-10-18(11-13-19)26-23(30)21-22(16-8-9-16)33-24(27-21)17-6-4-3-5-7-17/h3-7,10-16H,2,8-9H2,1H3,(H,26,30).
What are the key properties of ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(5-cyclopropyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 86841285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).