3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine

C18H17ClF3N7O — CID 118949362

IUPAC3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine
SMILESCCn1nc(COc2cc(N)nc(N)c2/N=N/c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N7O/c1-2-29-14(18(20,21)22)7-12(28-29)9-30-13-8-15(23)25-17(24)16(13)27-26-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H4,23,24,25)/b27-26+
InChIKeyNPJHOAJLCDEQJO-CYYJNZCTSA-N
MW439.83 g/mol
LogP5.13
Rot. Bonds6

About 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine

3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine (PubChem CID 118949362) has the molecular formula C18H17ClF3N7O and a molecular weight of 439.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine
PubChem CID118949362
Molecular FormulaC18H17ClF3N7O
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC Name3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine
SMILESCCn1nc(COc2cc(N)nc(N)c2/N=N/c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N7O/c1-2-29-14(18(20,21)22)7-12(28-29)9-30-13-8-15(23)25-17(24)16(13)27-26-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H4,23,24,25)/b27-26+
InChIKeyNPJHOAJLCDEQJO-CYYJNZCTSA-N
XLogP5.13
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine?
The IUPAC name of 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine (CID 118949362) is 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine.
What is the SMILES notation for 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine?
The canonical SMILES for 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine is CCn1nc(COc2cc(N)nc(N)c2/N=N/c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine?
The InChIKey is NPJHOAJLCDEQJO-CYYJNZCTSA-N. The full InChI is InChI=1S/C18H17ClF3N7O/c1-2-29-14(18(20,21)22)7-12(28-29)9-30-13-8-15(23)25-17(24)16(13)27-26-11-5-3-10(19)4-6-11/h3-8H,2,9H2,1H3,(H4,23,24,25)/b27-26+.
What are the key properties of 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine?
3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine has a molecular weight of 439.83 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)diazenyl]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,6-diamine is sourced from PubChem (CID 118949362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).