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

C25H20ClF3N4O5 — CID 68784826

IUPAC1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H20ClF3N4O5/c1-13-20(31-24(36)37-14(2)17-5-3-4-6-19(17)26)21(38-32-13)16-9-7-15(8-10-16)12-33-22(25(27,28)29)18(11-30-33)23(34)35/h3-11,14H,12H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyGBDZFYVHIZZQTC-UHFFFAOYSA-N
MW548.91 g/mol
LogP6.57
Rot. Bonds7

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

1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68784826) has the molecular formula C25H20ClF3N4O5 and a molecular weight of 548.91 g/mol. Its IUPAC name is 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68784826
Molecular FormulaC25H20ClF3N4O5
Molecular Weight548.91 g/mol
Exact Mass548.11
IUPAC Name1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H20ClF3N4O5/c1-13-20(31-24(36)37-14(2)17-5-3-4-6-19(17)26)21(38-32-13)16-9-7-15(8-10-16)12-33-22(25(27,28)29)18(11-30-33)23(34)35/h3-11,14H,12H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyGBDZFYVHIZZQTC-UHFFFAOYSA-N
XLogP6.57
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68784826) is 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1noc(-c2ccc(Cn3ncc(C(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is GBDZFYVHIZZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O5/c1-13-20(31-24(36)37-14(2)17-5-3-4-6-19(17)26)21(38-32-13)16-9-7-15(8-10-16)12-33-22(25(27,28)29)18(11-30-33)23(34)35/h3-11,14H,12H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 548.91 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68784826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).