1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

C36H31BrF6N12O6 — CID 167653504

IUPAC1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(O)(C4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F
InChIInChI=1S/C18H15F3N6O3.C10H9BrF3NO.C8H7N5O2/c19-18(20,21)17(28,11-1-2-11)12-3-4-14(24-8-12)26-9-10(7-25-26)13-5-6-23-16(22)15(13)27(29)30;11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,28H,1-2H2,(H2,22,23);3-6,16H,1-2H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyQXPUMVCYBNZGBG-UHFFFAOYSA-N
MW921.61 g/mol
LogP6.95
Rot. Bonds9

About 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine

1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167653504) has the molecular formula C36H31BrF6N12O6 and a molecular weight of 921.61 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167653504
Molecular FormulaC36H31BrF6N12O6
Molecular Weight921.61 g/mol
Exact Mass920.16
IUPAC Name1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(O)(C4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F
InChIInChI=1S/C18H15F3N6O3.C10H9BrF3NO.C8H7N5O2/c19-18(20,21)17(28,11-1-2-11)12-3-4-14(24-8-12)26-9-10(7-25-26)13-5-6-23-16(22)15(13)27(29)30;11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,28H,1-2H2,(H2,22,23);3-6,16H,1-2H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyQXPUMVCYBNZGBG-UHFFFAOYSA-N
XLogP6.95
TPSA276.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.61
LogP ≤ 56.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167653504) is 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(O)(C4CC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F.
What is the InChIKey of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is QXPUMVCYBNZGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3.C10H9BrF3NO.C8H7N5O2/c19-18(20,21)17(28,11-1-2-11)12-3-4-14(24-8-12)26-9-10(7-25-26)13-5-6-23-16(22)15(13)27(29)30;11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h3-9,11,28H,1-2H2,(H2,22,23);3-6,16H,1-2H2;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 921.61 g/mol, XLogP of 6.95, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-1-cyclopropyl-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167653504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).