4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

C58H44F12N20O10 — CID 159834998

IUPAC4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1.O=C(O)c1cc(-c2ccccn2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F
InChIInChI=1S/C19H13F3N6O2.C10H7F3N4O2.C10H9F3N4.C9H6N2O3.C7H6F3NO.C3H3N3O2/c20-19(21,22)14-4-6-23-8-12(14)10-28-11-13(9-25-28)26-18(29)16-7-17(30-27-16)15-3-1-2-5-24-15;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;8-7(9,10)6-1-2-11-3-5(6)4-12;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,26,29);1-4,6H,5H2;1-4,6H,5,14H2;1-5H,(H,12,13);1-3,12H,4H2;1-2H,(H,4,5)
InChIKeyNNYIWWMANJGKQC-UHFFFAOYSA-N
MW1409.10 g/mol
LogP11.17
Rot. Bonds14

About 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine

4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (PubChem CID 159834998) has the molecular formula C58H44F12N20O10 and a molecular weight of 1409.10 g/mol. Its IUPAC name is 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.

Molecular Properties

Compound Name4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
PubChem CID159834998
Molecular FormulaC58H44F12N20O10
Molecular Weight1409.10 g/mol
Exact Mass1408.34
IUPAC Name4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1.O=C(O)c1cc(-c2ccccn2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F
InChIInChI=1S/C19H13F3N6O2.C10H7F3N4O2.C10H9F3N4.C9H6N2O3.C7H6F3NO.C3H3N3O2/c20-19(21,22)14-4-6-23-8-12(14)10-28-11-13(9-25-28)26-18(29)16-7-17(30-27-16)15-3-1-2-5-24-15;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;8-7(9,10)6-1-2-11-3-5(6)4-12;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,26,29);1-4,6H,5H2;1-4,6H,5,14H2;1-5H,(H,12,13);1-3,12H,4H2;1-2H,(H,4,5)
InChIKeyNNYIWWMANJGKQC-UHFFFAOYSA-N
XLogP11.17
TPSA410.47 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms100
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.10
LogP ≤ 511.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?
The IUPAC name of 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine (CID 159834998) is 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine.
What is the SMILES notation for 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?
The canonical SMILES for 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is Nc1cnn(Cc2cnccc2C(F)(F)F)c1.O=C(Nc1cnn(Cc2cnccc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1.O=C(O)c1cc(-c2ccccn2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cnccc2C(F)(F)F)c1.OCc1cnccc1C(F)(F)F.
What is the InChIKey of 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?
The InChIKey is NNYIWWMANJGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2.C10H7F3N4O2.C10H9F3N4.C9H6N2O3.C7H6F3NO.C3H3N3O2/c20-19(21,22)14-4-6-23-8-12(14)10-28-11-13(9-25-28)26-18(29)16-7-17(30-27-16)15-3-1-2-5-24-15;11-10(12,13)9-1-2-14-3-7(9)5-16-6-8(4-15-16)17(18)19;11-10(12,13)9-1-2-15-3-7(9)5-17-6-8(14)4-16-17;12-9(13)7-5-8(14-11-7)6-3-1-2-4-10-6;8-7(9,10)6-1-2-11-3-5(6)4-12;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,26,29);1-4,6H,5H2;1-4,6H,5,14H2;1-5H,(H,12,13);1-3,12H,4H2;1-2H,(H,4,5).
What are the key properties of 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine?
4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine has a molecular weight of 1409.10 g/mol, XLogP of 11.17, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1H-pyrazole;3-[(4-nitropyrazol-1-yl)methyl]-4-(trifluoromethyl)pyridine;5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;[4-(trifluoromethyl)-3-pyridinyl]methanol;1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-amine is sourced from PubChem (CID 159834998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).