2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane

C17H21F6N3 — CID 54204147

IUPAC2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane
SMILESCCC.Cc1cc(C)c(-c2nn(C)c(C(F)(F)F)c2C(F)(F)F)cc1N
InChIInChI=1S/C14H13F6N3.C3H8/c1-6-4-7(2)9(21)5-8(6)11-10(13(15,16)17)12(14(18,19)20)23(3)22-11;1-3-2/h4-5H,21H2,1-3H3;3H2,1-2H3
InChIKeyPRICNHAXGRTWHN-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.74
Rot. Bonds1

About 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane

2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane (PubChem CID 54204147) has the molecular formula C17H21F6N3 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane.

Molecular Properties

Compound Name2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane
PubChem CID54204147
Molecular FormulaC17H21F6N3
Molecular Weight381.36 g/mol
Exact Mass381.16
IUPAC Name2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane
SMILESCCC.Cc1cc(C)c(-c2nn(C)c(C(F)(F)F)c2C(F)(F)F)cc1N
InChIInChI=1S/C14H13F6N3.C3H8/c1-6-4-7(2)9(21)5-8(6)11-10(13(15,16)17)12(14(18,19)20)23(3)22-11;1-3-2/h4-5H,21H2,1-3H3;3H2,1-2H3
InChIKeyPRICNHAXGRTWHN-UHFFFAOYSA-N
XLogP5.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane?
The IUPAC name of 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane (CID 54204147) is 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane.
What is the SMILES notation for 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane?
The canonical SMILES for 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane is CCC.Cc1cc(C)c(-c2nn(C)c(C(F)(F)F)c2C(F)(F)F)cc1N.
What is the InChIKey of 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane?
The InChIKey is PRICNHAXGRTWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3.C3H8/c1-6-4-7(2)9(21)5-8(6)11-10(13(15,16)17)12(14(18,19)20)23(3)22-11;1-3-2/h4-5H,21H2,1-3H3;3H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane?
2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane has a molecular weight of 381.36 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[1-methyl-4,5-bis(trifluoromethyl)pyrazol-3-yl]aniline;propane is sourced from PubChem (CID 54204147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).