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

C27H20ClF3N4O5 — CID 46239885

IUPAC1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(C#CCn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H20ClF3N4O5/c1-15-22(33-26(38)39-16(2)19-7-3-4-8-21(19)28)23(40-34-15)18-11-9-17(10-12-18)6-5-13-35-24(27(29,30)31)20(14-32-35)25(36)37/h3-4,7-12,14,16H,13H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyQKACGRVXMXVMHP-UHFFFAOYSA-N
MW572.93 g/mol
LogP6.58
Rot. Bonds6

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

1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46239885) has the molecular formula C27H20ClF3N4O5 and a molecular weight of 572.93 g/mol. Its IUPAC name is 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID46239885
Molecular FormulaC27H20ClF3N4O5
Molecular Weight572.93 g/mol
Exact Mass572.11
IUPAC Name1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(C#CCn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H20ClF3N4O5/c1-15-22(33-26(38)39-16(2)19-7-3-4-8-21(19)28)23(40-34-15)18-11-9-17(10-12-18)6-5-13-35-24(27(29,30)31)20(14-32-35)25(36)37/h3-4,7-12,14,16H,13H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyQKACGRVXMXVMHP-UHFFFAOYSA-N
XLogP6.58
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46239885) is 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1noc(-c2ccc(C#CCn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QKACGRVXMXVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O5/c1-15-22(33-26(38)39-16(2)19-7-3-4-8-21(19)28)23(40-34-15)18-11-9-17(10-12-18)6-5-13-35-24(27(29,30)31)20(14-32-35)25(36)37/h3-4,7-12,14,16H,13H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 572.93 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46239885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).