1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H15F3N8O2 — CID 11468217

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1
InChIInChI=1S/C23H15F3N8O2/c1-12-29-6-7-33(12)14-2-4-17(13(8-14)11-27)30-22(35)18-10-20(23(24,25)26)31-34(18)15-3-5-19-16(9-15)21(28)32-36-19/h2-10H,1H3,(H2,28,32)(H,30,35)
InChIKeyKEOSSYBRTAEQPD-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.23
Rot. Bonds4

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11468217) has the molecular formula C23H15F3N8O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11468217
Molecular FormulaC23H15F3N8O2
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1
InChIInChI=1S/C23H15F3N8O2/c1-12-29-6-7-33(12)14-2-4-17(13(8-14)11-27)30-22(35)18-10-20(23(24,25)26)31-34(18)15-3-5-19-16(9-15)21(28)32-36-19/h2-10H,1H3,(H2,28,32)(H,30,35)
InChIKeyKEOSSYBRTAEQPD-UHFFFAOYSA-N
XLogP4.23
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11468217) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KEOSSYBRTAEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N8O2/c1-12-29-6-7-33(12)14-2-4-17(13(8-14)11-27)30-22(35)18-10-20(23(24,25)26)31-34(18)15-3-5-19-16(9-15)21(28)32-36-19/h2-10H,1H3,(H2,28,32)(H,30,35).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 492.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-cyano-4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11468217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).