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

C34H31BrF6N12O6 — CID 167563365

IUPAC3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(CCO)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OCCC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C17H15F3N6O3.C9H9BrF3NO.C8H7N5O2/c18-17(19,20)13(4-6-27)10-1-2-14(23-7-10)25-9-11(8-24-25)12-3-5-22-16(21)15(12)26(28)29;10-8-2-1-6(5-14-8)7(3-4-15)9(11,12)13;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h1-3,5,7-9,13,27H,4,6H2,(H2,21,22);1-2,5,7,15H,3-4H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyDYLVSLYBNJAHRQ-UHFFFAOYSA-N
MW897.59 g/mol
LogP6.68
Rot. Bonds11

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

3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 167563365) has the molecular formula C34H31BrF6N12O6 and a molecular weight of 897.59 g/mol. Its IUPAC name is 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID167563365
Molecular FormulaC34H31BrF6N12O6
Molecular Weight897.59 g/mol
Exact Mass896.16
IUPAC Name3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(CCO)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OCCC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C17H15F3N6O3.C9H9BrF3NO.C8H7N5O2/c18-17(19,20)13(4-6-27)10-1-2-14(23-7-10)25-9-11(8-24-25)12-3-5-22-16(21)15(12)26(28)29;10-8-2-1-6(5-14-8)7(3-4-15)9(11,12)13;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h1-3,5,7-9,13,27H,4,6H2,(H2,21,22);1-2,5,7,15H,3-4H2;1-4H,(H2,9,10)(H,11,12)
InChIKeyDYLVSLYBNJAHRQ-UHFFFAOYSA-N
XLogP6.68
TPSA276.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.59
LogP ≤ 56.68
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 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;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 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine (CID 167563365) is 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is Nc1nccc(-c2cn[nH]c2)c1[N+](=O)[O-].Nc1nccc(-c2cnn(-c3ccc(C(CCO)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].OCCC(c1ccc(Br)nc1)C(F)(F)F.
What is the InChIKey of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is DYLVSLYBNJAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3.C9H9BrF3NO.C8H7N5O2/c18-17(19,20)13(4-6-27)10-1-2-14(23-7-10)25-9-11(8-24-25)12-3-5-22-16(21)15(12)26(28)29;10-8-2-1-6(5-14-8)7(3-4-15)9(11,12)13;9-8-7(13(14)15)6(1-2-10-8)5-3-11-12-4-5/h1-3,5,7-9,13,27H,4,6H2,(H2,21,22);1-2,5,7,15H,3-4H2;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine?
3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 897.59 g/mol, XLogP of 6.68, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutan-1-ol;3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-ol;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 167563365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).