N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine

C15H18F3N3 — CID 79204322

IUPACN-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(-c2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C15H18F3N3/c1-4-5-19-9(2)12-8-20-21(10(12)3)11-6-13(16)15(18)14(17)7-11/h6-9,19H,4-5H2,1-3H3
InChIKeyWJEHAHKSZWDQPN-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.66
Rot. Bonds5

About N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 79204322) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID79204322
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(-c2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C15H18F3N3/c1-4-5-19-9(2)12-8-20-21(10(12)3)11-6-13(16)15(18)14(17)7-11/h6-9,19H,4-5H2,1-3H3
InChIKeyWJEHAHKSZWDQPN-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 62797527
N-ethyl-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 61273138
1-[1-(4-chloro-3-fluorophenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 79149820
N-[1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]propan-1-amine
CID 61272120
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 94962216
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
N-[1-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 63272233
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 94962214
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine (CID 79204322) is N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(-c2cc(F)c(F)c(F)c2)c1C.
What is the InChIKey of N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is WJEHAHKSZWDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-4-5-19-9(2)12-8-20-21(10(12)3)11-6-13(16)15(18)14(17)7-11/h6-9,19H,4-5H2,1-3H3.
What are the key properties of N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 297.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79204322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).