N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine

C15H19F3N4 — CID 117210317

IUPACN'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine
SMILESCn1ncc(NCCCN)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N4/c1-22-14(13(10-21-22)20-7-3-6-19)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,20H,3,6-7,9,19H2,1H3
InChIKeyGZIWGUMSRWACON-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.79
Rot. Bonds6

About N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine

N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine (PubChem CID 117210317) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine
PubChem CID117210317
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC NameN'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine
SMILESCn1ncc(NCCCN)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N4/c1-22-14(13(10-21-22)20-7-3-6-19)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,20H,3,6-7,9,19H2,1H3
InChIKeyGZIWGUMSRWACON-UHFFFAOYSA-N
XLogP2.79
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-amine
CID 105424029
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
N'-[5-[(2-bromophenyl)methyl]-1-methylpyrazol-4-yl]ethane-1,2-diamine
CID 117210339
N'-[5-ethyl-1-(3-methoxyphenyl)pyrazol-4-yl]propane-1,3-diamine
CID 117210740
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-(4-bromo-1-methylpyrazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 114644162
1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
CID 43554040
1-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-amine
CID 166246765
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 61225671
N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224198
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638

Frequently Asked Questions

What is the IUPAC name of N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine (CID 117210317) is N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine is Cn1ncc(NCCCN)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine?
The InChIKey is GZIWGUMSRWACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-22-14(13(10-21-22)20-7-3-6-19)9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8,10,20H,3,6-7,9,19H2,1H3.
What are the key properties of N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine?
N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine has a molecular weight of 312.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propane-1,3-diamine is sourced from PubChem (CID 117210317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).