1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H10F3N9O2 — CID 134610099

IUPAC1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cccc4ocnc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C20H10F3N9O2/c21-20(22,23)17-13(9-29-31(17)14-2-1-3-15-16(14)26-10-34-15)19(33)30-12-6-11(7-24)18(25-8-12)32-27-4-5-28-32/h1-6,8-10H,(H,30,33)
InChIKeyNEFSDEFKHDZCPP-UHFFFAOYSA-N
MW465.36 g/mol
LogP3.13
Rot. Bonds4

About 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610099) has the molecular formula C20H10F3N9O2 and a molecular weight of 465.36 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610099
Molecular FormulaC20H10F3N9O2
Molecular Weight465.36 g/mol
Exact Mass465.09
IUPAC Name1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cccc4ocnc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C20H10F3N9O2/c21-20(22,23)17-13(9-29-31(17)14-2-1-3-15-16(14)26-10-34-15)19(33)30-12-6-11(7-24)18(25-8-12)32-27-4-5-28-32/h1-6,8-10H,(H,30,33)
InChIKeyNEFSDEFKHDZCPP-UHFFFAOYSA-N
XLogP3.13
TPSA140.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610099) is 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cccc4ocnc34)c2C(F)(F)F)cnc1-n1nccn1.
What is the InChIKey of 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NEFSDEFKHDZCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3N9O2/c21-20(22,23)17-13(9-29-31(17)14-2-1-3-15-16(14)26-10-34-15)19(33)30-12-6-11(7-24)18(25-8-12)32-27-4-5-28-32/h1-6,8-10H,(H,30,33).
What are the key properties of 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).