N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H19ClF3N5O3 — CID 55897298

IUPACN-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)N(C)CCCOc3cccc(Cl)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H19ClF3N5O3/c1-28(9-4-10-32-14-6-3-5-13(21)11-14)19(30)15-12-25-29(18(15)20(22,23)24)16-7-8-17(31-2)27-26-16/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyRVJXQZXKHQEPMH-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.88
Rot. Bonds8

About N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55897298) has the molecular formula C20H19ClF3N5O3 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55897298
Molecular FormulaC20H19ClF3N5O3
Molecular Weight469.85 g/mol
Exact Mass469.11
IUPAC NameN-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)N(C)CCCOc3cccc(Cl)c3)c2C(F)(F)F)nn1
InChIInChI=1S/C20H19ClF3N5O3/c1-28(9-4-10-32-14-6-3-5-13(21)11-14)19(30)15-12-25-29(18(15)20(22,23)24)16-7-8-17(31-2)27-26-16/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyRVJXQZXKHQEPMH-UHFFFAOYSA-N
XLogP3.88
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55897298) is N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)N(C)CCCOc3cccc(Cl)c3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RVJXQZXKHQEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3/c1-28(9-4-10-32-14-6-3-5-13(21)11-14)19(30)15-12-25-29(18(15)20(22,23)24)16-7-8-17(31-2)27-26-16/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 469.85 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55897298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).