N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H9Cl2F3N4O2 — CID 59240309

IUPACN-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2o1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H9Cl2F3N4O2/c19-9-5-6-14-11(7-9)24-17(29-14)25-16(28)13-8-15(18(21,22)23)26-27(13)12-4-2-1-3-10(12)20/h1-8H,(H,24,25,28)
InChIKeyHDCVPWIWJKHWQS-UHFFFAOYSA-N
MW441.20 g/mol
LogP5.59
Rot. Bonds3

About N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240309) has the molecular formula C18H9Cl2F3N4O2 and a molecular weight of 441.20 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240309
Molecular FormulaC18H9Cl2F3N4O2
Molecular Weight441.20 g/mol
Exact Mass440.01
IUPAC NameN-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2o1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H9Cl2F3N4O2/c19-9-5-6-14-11(7-9)24-17(29-14)25-16(28)13-8-15(18(21,22)23)26-27(13)12-4-2-1-3-10(12)20/h1-8H,(H,24,25,28)
InChIKeyHDCVPWIWJKHWQS-UHFFFAOYSA-N
XLogP5.59
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240309) is N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(Nc1nc2cc(Cl)ccc2o1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HDCVPWIWJKHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N4O2/c19-9-5-6-14-11(7-9)24-17(29-14)25-16(28)13-8-15(18(21,22)23)26-27(13)12-4-2-1-3-10(12)20/h1-8H,(H,24,25,28).
What are the key properties of N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 441.20 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzoxazol-2-yl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).