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

C22H16F3N7O2 — CID 10183471

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIInChI=1S/C22H16F3N7O2/c1-12-27-8-9-31(12)14-4-2-13(3-5-14)28-21(33)17-11-19(22(23,24)25)29-32(17)15-6-7-18-16(10-15)20(26)30-34-18/h2-11H,1H3,(H2,26,30)(H,28,33)
InChIKeyPYSZDOCTWCNJRK-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.36
Rot. Bonds4

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10183471) has the molecular formula C22H16F3N7O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10183471
Molecular FormulaC22H16F3N7O2
Molecular Weight467.41 g/mol
Exact Mass467.13
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIInChI=1S/C22H16F3N7O2/c1-12-27-8-9-31(12)14-4-2-13(3-5-14)28-21(33)17-11-19(22(23,24)25)29-32(17)15-6-7-18-16(10-15)20(26)30-34-18/h2-11H,1H3,(H2,26,30)(H,28,33)
InChIKeyPYSZDOCTWCNJRK-UHFFFAOYSA-N
XLogP4.36
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10183471) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[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-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[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)cc1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PYSZDOCTWCNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O2/c1-12-27-8-9-31(12)14-4-2-13(3-5-14)28-21(33)17-11-19(22(23,24)25)29-32(17)15-6-7-18-16(10-15)20(26)30-34-18/h2-11H,1H3,(H2,26,30)(H,28,33).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 467.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10183471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).