4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine

C18H15F6IN8 — CID 159311475

IUPAC4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine
SMILESFC(F)(F)c1cc(I)ccn1.Nc1ccn(-c2ccnc(C(F)(F)F)c2)n1.Nc1ccn[nH]1
InChIInChI=1S/C9H7F3N4.C6H3F3IN.C3H5N3/c10-9(11,12)7-5-6(1-3-14-7)16-4-2-8(13)15-16;7-6(8,9)5-3-4(10)1-2-11-5;4-3-1-2-5-6-3/h1-5H,(H2,13,15);1-3H;1-2H,(H3,4,5,6)
InChIKeyLCPIPULYEKMZFV-UHFFFAOYSA-N
MW584.27 g/mol
LogP4.57
Rot. Bonds1

About 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine

4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine (PubChem CID 159311475) has the molecular formula C18H15F6IN8 and a molecular weight of 584.27 g/mol. Its IUPAC name is 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine.

Molecular Properties

Compound Name4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine
PubChem CID159311475
Molecular FormulaC18H15F6IN8
Molecular Weight584.27 g/mol
Exact Mass584.04
IUPAC Name4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine
SMILESFC(F)(F)c1cc(I)ccn1.Nc1ccn(-c2ccnc(C(F)(F)F)c2)n1.Nc1ccn[nH]1
InChIInChI=1S/C9H7F3N4.C6H3F3IN.C3H5N3/c10-9(11,12)7-5-6(1-3-14-7)16-4-2-8(13)15-16;7-6(8,9)5-3-4(10)1-2-11-5;4-3-1-2-5-6-3/h1-5H,(H2,13,15);1-3H;1-2H,(H3,4,5,6)
InChIKeyLCPIPULYEKMZFV-UHFFFAOYSA-N
XLogP4.57
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.27
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-(5-pyridin-2-yl-1H-pyrazol-3-yl)-2H-pyrazol-3-yl]pyridine
CID 340685
2-[2-[(5-methyl-1H-pyrazol-3-yl)methyl]tetrazol-5-yl]pyridine
CID 168268910
N-phenyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine
CID 89996367
1-[2-(Trifluoromethyl)pyridin-4-yl]pyrazol-3-amine
CID 134589138
1-[2-(difluoromethyl)pyridin-4-yl]-1H-pyrazol-3-amine
CID 134596486
5-[(bis-pyridin-3-ylmethylamino)methyl]-4-[(3,4-difluorophenyl)hydrazono]-4H-pyrazol-3-ylamine
CID 136352474
5-[(bis-pyridin-2-ylmethylamino)methyl]-4-[(3,4-difluorophenyl)hydrazono]-4H-pyrazol-3-ylamine
CID 136352475
4-[(3,4-difluorophenyl)diazenyl]-5-[(dipyridin-2-ylmethylamino)methyl]-1H-pyrazol-3-amine
CID 136397926
4,6-bis[3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225542
3-[5-Amino-1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-(3-fluoro-2-pyridinyl)pyrazol-5-amine
CID 175278906
7-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 176665051
4-(Pyrazol-3-yl)pyridine, 1,4-diiodotetrafluorobenzene
CID 139194792

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine?
The IUPAC name of 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine (CID 159311475) is 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine.
What is the SMILES notation for 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine?
The canonical SMILES for 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine is FC(F)(F)c1cc(I)ccn1.Nc1ccn(-c2ccnc(C(F)(F)F)c2)n1.Nc1ccn[nH]1.
What is the InChIKey of 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine?
The InChIKey is LCPIPULYEKMZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4.C6H3F3IN.C3H5N3/c10-9(11,12)7-5-6(1-3-14-7)16-4-2-8(13)15-16;7-6(8,9)5-3-4(10)1-2-11-5;4-3-1-2-5-6-3/h1-5H,(H2,13,15);1-3H;1-2H,(H3,4,5,6).
What are the key properties of 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine?
4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine has a molecular weight of 584.27 g/mol, XLogP of 4.57, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(trifluoromethyl)pyridine;1H-pyrazol-5-amine;1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-amine is sourced from PubChem (CID 159311475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).