N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine

C13H18F3N3 — CID 123530644

IUPACN-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=C(C=CC)C(C)(C)c1c(NC)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H18F3N3/c1-6-7-8(2)12(3,4)9-10(13(14,15)16)18-19-11(9)17-5/h6-7H,2H2,1,3-5H3,(H2,17,18,19)
InChIKeyVSDQOTRKTXWLOF-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.88
Rot. Bonds4

About N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine

N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine (PubChem CID 123530644) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine
PubChem CID123530644
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC NameN-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESC=C(C=CC)C(C)(C)c1c(NC)n[nH]c1C(F)(F)F
InChIInChI=1S/C13H18F3N3/c1-6-7-8(2)12(3,4)9-10(13(14,15)16)18-19-11(9)17-5/h6-7H,2H2,1,3-5H3,(H2,17,18,19)
InChIKeyVSDQOTRKTXWLOF-UHFFFAOYSA-N
XLogP3.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-fluoro-3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 123207904
N-methyl-4-[3-methylidene-4-(trifluoromethyl)hepta-4,6-dien-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 123340515
5-ethyl-4-methyl-N-(4,4,4-trifluorobutan-2-yl)-1H-pyrazol-3-amine
CID 115921335
5-ethyl-N-methyl-4-[(E)-3-methylpent-2-enimidoyl]-1H-pyrazol-3-amine
CID 137156149
N-methyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine
CID 55225427
4-ethyl-N-methyl-5-propyl-1H-pyrazol-3-amine
CID 63048639
5-ethyl-N-hex-5-en-2-yl-4-methyl-1H-pyrazol-3-amine
CID 104583949
N-methyl-5-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-amine
CID 114868708
N-(cyclohex-3-en-1-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
CID 115757166
5-ethyl-N-hept-6-en-3-yl-4-methyl-1H-pyrazol-3-amine
CID 115921330
5-ethyl-4-methyl-N-(3-methylhex-5-en-2-yl)-1H-pyrazol-3-amine
CID 115921343
5-ethyl-4-methyl-N-(3-methylbut-2-enyl)-1H-pyrazol-3-amine
CID 130708875

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The IUPAC name of N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine (CID 123530644) is N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The canonical SMILES for N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine is C=C(C=CC)C(C)(C)c1c(NC)n[nH]c1C(F)(F)F.
What is the InChIKey of N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The InChIKey is VSDQOTRKTXWLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-6-7-8(2)12(3,4)9-10(13(14,15)16)18-19-11(9)17-5/h6-7H,2H2,1,3-5H3,(H2,17,18,19).
What are the key properties of N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine?
N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine has a molecular weight of 273.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methyl-3-methylidenehex-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 123530644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).