N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide

C21H13F6N5O2 — CID 146937157

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1
InChIInChI=1S/C21H13F6N5O2/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(9-29-32)30-19(33)17-8-18(34-31-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,30,33)
InChIKeyAGDPLLBDGSNYIY-UHFFFAOYSA-N
MW481.36 g/mol
LogP5.27
Rot. Bonds5

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 146937157) has the molecular formula C21H13F6N5O2 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
PubChem CID146937157
Molecular FormulaC21H13F6N5O2
Molecular Weight481.36 g/mol
Exact Mass481.10
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1
InChIInChI=1S/C21H13F6N5O2/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(9-29-32)30-19(33)17-8-18(34-31-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,30,33)
InChIKeyAGDPLLBDGSNYIY-UHFFFAOYSA-N
XLogP5.27
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (CID 146937157) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is AGDPLLBDGSNYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O2/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(9-29-32)30-19(33)17-8-18(34-31-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,30,33).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 481.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146937157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).