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

C74H61ClF24N16O7 — CID 158055166

IUPAC1-[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
SMILESCc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)c2cc(-c3ccccn3)on2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c([N+](=O)[O-])cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)c1cc(-c2ccccn2)on1
InChIInChI=1S/C23H17F6N5O2.C14H11F6N3O2.2C14H13F6N3.C9H6N2O3.ClH/c1-12(15-7-6-14(22(24,25)26)9-16(15)23(27,28)29)34-13(2)19(11-31-34)32-21(35)18-10-20(36-33-18)17-5-3-4-8-30-17;1-7(22-8(2)12(6-21-22)23(24)25)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;2*1-7(23-8(2)12(21)6-22-23)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;/h3-12H,1-2H3,(H,32,35);3-7H,1-2H3;2*3-7H,21H2,1-2H3;1-5H,(H,12,13);1H
InChIKeyWNZMRCTUJSNDAY-UHFFFAOYSA-N
MW1777.81 g/mol
LogP21.59
Rot. Bonds14

About 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

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 (PubChem CID 158055166) has the molecular formula C74H61ClF24N16O7 and a molecular weight of 1777.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158055166
Molecular FormulaC74H61ClF24N16O7
Molecular Weight1777.81 g/mol
Exact Mass1776.42
IUPAC Name1-[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
SMILESCc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)c2cc(-c3ccccn3)on2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c([N+](=O)[O-])cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)c1cc(-c2ccccn2)on1
InChIInChI=1S/C23H17F6N5O2.C14H11F6N3O2.2C14H13F6N3.C9H6N2O3.ClH/c1-12(15-7-6-14(22(24,25)26)9-16(15)23(27,28)29)34-13(2)19(11-31-34)32-21(35)18-10-20(36-33-18)17-5-3-4-8-30-17;1-7(22-8(2)12(6-21-22)23(24)25)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;2*1-7(23-8(2)12(21)6-22-23)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;/h3-12H,1-2H3,(H,32,35);3-7H,1-2H3;2*3-7H,21H2,1-2H3;1-5H,(H,12,13);1H
InChIKeyWNZMRCTUJSNDAY-UHFFFAOYSA-N
XLogP21.59
TPSA310.70 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.81
LogP ≤ 521.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 148572836
N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]propyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 166633410
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methylpyridin-2-yl)-1,2-oxazole-3-carboxamide
CID 147588702
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methylpyridin-2-yl)-1,2-oxazole-3-carboxamide
CID 147588704
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 148572837
4-[6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]methyl]-1,4,4-trifluorocyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 130279043
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methylpyridin-2-yl)-1,2-oxazole-3-carboxamide
CID 147588703
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 148276447
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 148572838
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]propyl]pyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 149557616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(N)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)c2cc(-c3ccccn3)on2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c([N+](=O)[O-])cnn1C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)c1cc(-c2ccccn2)on1.
What is the InChIKey of 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?
The InChIKey is WNZMRCTUJSNDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O2.C14H11F6N3O2.2C14H13F6N3.C9H6N2O3.ClH/c1-12(15-7-6-14(22(24,25)26)9-16(15)23(27,28)29)34-13(2)19(11-31-34)32-21(35)18-10-20(36-33-18)17-5-3-4-8-30-17;1-7(22-8(2)12(6-21-22)23(24)25)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;2*1-7(23-8(2)12(21)6-22-23)10-4-3-9(13(15,16)17)5-11(10)14(18,19)20;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;/h3-12H,1-2H3,(H,32,35);3-7H,1-2H3;2*3-7H,21H2,1-2H3;1-5H,(H,12,13);1H.
What are the key properties of 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?
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 has a molecular weight of 1777.81 g/mol, XLogP of 21.59, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158055166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).