ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C29H24ClF3N4O5 — CID 68529647

IUPACethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC#Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C29H24ClF3N4O5/c1-4-40-27(38)22-16-34-37(26(22)29(31,32)33)15-7-8-19-11-13-20(14-12-19)25-24(17(2)36-42-25)35-28(39)41-18(3)21-9-5-6-10-23(21)30/h5-6,9-14,16,18H,4,15H2,1-3H3,(H,35,39)
InChIKeyDYYCVCCNMVHTLM-UHFFFAOYSA-N
MW600.98 g/mol
LogP7.06
Rot. Bonds7

About ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 68529647) has the molecular formula C29H24ClF3N4O5 and a molecular weight of 600.98 g/mol. Its IUPAC name is ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID68529647
Molecular FormulaC29H24ClF3N4O5
Molecular Weight600.98 g/mol
Exact Mass600.14
IUPAC Nameethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC#Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C29H24ClF3N4O5/c1-4-40-27(38)22-16-34-37(26(22)29(31,32)33)15-7-8-19-11-13-20(14-12-19)25-24(17(2)36-42-25)35-28(39)41-18(3)21-9-5-6-10-23(21)30/h5-6,9-14,16,18H,4,15H2,1-3H3,(H,35,39)
InChIKeyDYYCVCCNMVHTLM-UHFFFAOYSA-N
XLogP7.06
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.98
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 68529647) is ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC#Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DYYCVCCNMVHTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N4O5/c1-4-40-27(38)22-16-34-37(26(22)29(31,32)33)15-7-8-19-11-13-20(14-12-19)25-24(17(2)36-42-25)35-28(39)41-18(3)21-9-5-6-10-23(21)30/h5-6,9-14,16,18H,4,15H2,1-3H3,(H,35,39).
What are the key properties of ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 600.98 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 68529647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).