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

C21H14F6N5O2+ — CID 153285815

IUPACN-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1[nH][n+](-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1
InChIInChI=1S/C21H13F6N5O2/c1-11-16(29-19(33)15-9-18(34-31-15)14-4-2-3-7-28-14)10-32(30-11)17-6-5-12(20(22,23)24)8-13(17)21(25,26)27/h2-10H,1H3,(H,29,33)/p+1
InChIKeyODLKJSFFPMCKGL-UHFFFAOYSA-O
MW482.36 g/mol
LogP4.94
Rot. Bonds4

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

N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 153285815) has the molecular formula C21H14F6N5O2+ and a molecular weight of 482.36 g/mol. Its IUPAC name is N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
PubChem CID153285815
Molecular FormulaC21H14F6N5O2+
Molecular Weight482.36 g/mol
Exact Mass482.10
IUPAC NameN-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1[nH][n+](-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1
InChIInChI=1S/C21H13F6N5O2/c1-11-16(29-19(33)15-9-18(34-31-15)14-4-2-3-7-28-14)10-32(30-11)17-6-5-12(20(22,23)24)8-13(17)21(25,26)27/h2-10H,1H3,(H,29,33)/p+1
InChIKeyODLKJSFFPMCKGL-UHFFFAOYSA-O
XLogP4.94
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-Ethyl-N-{2-[3-(5-fluoropyridin-2-yl)-1,2-oxazol-5-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 71007219
N-Ethyl-N-{2-[5-(5-fluoropyridin-2-yl)-1,2-oxazol-3-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 71007307
N-[1-(3-Fluorobenzyl)-1H-pyrazol-4-YL]-5-phenyl-3-isoxazolecarboxamide
CID 4867418
5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220493
N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 146220624
N-(1-benzylpyrazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 146220630
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-pyrimidin-4-yl-1,2-oxazole-3-carboxamide
CID 146220666
(S)-N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-1H-pyrazol-4-yl)-5-(pyridin-2-yl)isoxazole-3-carboxamide
CID 146681787
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 146937157
N-[1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 147377319
(R)-N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-3-methyl-1H-pyrazol-4-yl)-5-(pyridin-2-yl)isoxazole-3-carboxamide
CID 148276446
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 148276448

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide (CID 153285815) is N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is Cc1[nH][n+](-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1.
What is the InChIKey of N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is ODLKJSFFPMCKGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F6N5O2/c1-11-16(29-19(33)15-9-18(34-31-15)14-4-2-3-7-28-14)10-32(30-11)17-6-5-12(20(22,23)24)8-13(17)21(25,26)27/h2-10H,1H3,(H,29,33)/p+1.
What are the key properties of N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide?
N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 482.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 153285815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).