1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid

C44H26F16N8O5 — CID 158771624

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
SMILESNc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1.O=C(O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H12F8N4O2.C12H9F6N3.C10H5F2NO3/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-8,10H,9H2,(H,32,35);1-4,6H,5,19H2;1-4H,(H,14,15)
InChIKeyIPYAEMRPTGOIKI-UHFFFAOYSA-N
MW1050.71 g/mol
LogP12.02
Rot. Bonds9

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 158771624) has the molecular formula C44H26F16N8O5 and a molecular weight of 1050.71 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID158771624
Molecular FormulaC44H26F16N8O5
Molecular Weight1050.71 g/mol
Exact Mass1050.18
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
SMILESNc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1.O=C(O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H12F8N4O2.C12H9F6N3.C10H5F2NO3/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-8,10H,9H2,(H,32,35);1-4,6H,5,19H2;1-4H,(H,14,15)
InChIKeyIPYAEMRPTGOIKI-UHFFFAOYSA-N
XLogP12.02
TPSA180.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.71
LogP ≤ 512.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 148771536
N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596096
5-(4-Fluorophenyl)-N-{1-[(2-methylphenyl)methyl]-1H-pyrazol-4-YL}-1,2-oxazole-3-carboxamide
CID 19346467
5-[4-[4-[(4-Aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid
CID 146230091
4-aminochloranuidyl-1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazole;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide;5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 157439983
5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
CID 157460753
1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine;N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide;N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide;3-pyridin-2-yl-1,2-oxazole-5-carboxylic acid
CID 157989686
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 158021807
1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-4-nitropyrazole;bis(1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-amine);N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 158055166
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid
CID 158213108
4-aminochloranuidyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazole;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 158231615
4-aminochloranuidyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazole;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,2-oxazole-3-carboxamide;5-pyrazin-2-yl-1,2-oxazole-3-carboxylic acid
CID 158725496

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid (CID 158771624) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid is Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccc(F)cc2F)on1.O=C(O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is IPYAEMRPTGOIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F8N4O2.C12H9F6N3.C10H5F2NO3/c23-13-3-4-15(17(24)6-13)19-7-18(33-36-19)20(35)32-14-8-31-34(10-14)9-11-1-2-12(21(25,26)27)5-16(11)22(28,29)30;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-8,10H,9H2,(H,32,35);1-4,6H,5,19H2;1-4H,(H,14,15).
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 1050.71 g/mol, XLogP of 12.02, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide;5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 158771624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).