N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C21H17F3N4O2 — CID 55957595

IUPACN-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCc1nc2cc(NC(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)ccc2o1
InChIInChI=1S/C21H17F3N4O2/c1-3-19-27-17-10-14(7-8-18(17)30-19)26-20(29)16-11-25-28(12(16)2)15-6-4-5-13(9-15)21(22,23)24/h4-11H,3H2,1-2H3,(H,26,29)
InChIKeyLYHBHXPCEGXRKH-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.16
Rot. Bonds4

About N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55957595) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55957595
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCc1nc2cc(NC(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)ccc2o1
InChIInChI=1S/C21H17F3N4O2/c1-3-19-27-17-10-14(7-8-18(17)30-19)26-20(29)16-11-25-28(12(16)2)15-6-4-5-13(9-15)21(22,23)24/h4-11H,3H2,1-2H3,(H,26,29)
InChIKeyLYHBHXPCEGXRKH-UHFFFAOYSA-N
XLogP5.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
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N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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5-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55957595) is N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCc1nc2cc(NC(=O)c3cnn(-c4cccc(C(F)(F)F)c4)c3C)ccc2o1.
What is the InChIKey of N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is LYHBHXPCEGXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-3-19-27-17-10-14(7-8-18(17)30-19)26-20(29)16-11-25-28(12(16)2)15-6-4-5-13(9-15)21(22,23)24/h4-11H,3H2,1-2H3,(H,26,29).
What are the key properties of N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55957595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).