N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine

C14H15F6N3 — CID 123340515

IUPACN-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=CC=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3/c1-5-6-9(13(15,16)17)7(2)8(3)10-11(14(18,19)20)22-23-12(10)21-4/h5-6,8H,1-2H2,3-4H3,(H2,21,22,23)
InChIKeyIRTSWIFYQMHCJS-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.80
Rot. Bonds5

About N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine

N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine (PubChem CID 123340515) has the molecular formula C14H15F6N3 and a molecular weight of 339.28 g/mol. Its IUPAC name is N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
PubChem CID123340515
Molecular FormulaC14H15F6N3
Molecular Weight339.28 g/mol
Exact Mass339.12
IUPAC NameN-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=CC=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3/c1-5-6-9(13(15,16)17)7(2)8(3)10-11(14(18,19)20)22-23-12(10)21-4/h5-6,8H,1-2H2,3-4H3,(H2,21,22,23)
InChIKeyIRTSWIFYQMHCJS-UHFFFAOYSA-N
XLogP4.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The IUPAC name of N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine (CID 123340515) is N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The canonical SMILES for N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine is C=CC=C(C(=C)C(C)c1c(NC)n[nH]c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The InChIKey is IRTSWIFYQMHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6N3/c1-5-6-9(13(15,16)17)7(2)8(3)10-11(14(18,19)20)22-23-12(10)21-4/h5-6,8H,1-2H2,3-4H3,(H2,21,22,23).
What are the key properties of N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine has a molecular weight of 339.28 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 123340515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).