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

C13H14F3N3 — CID 103909014

IUPAC3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3N3/c1-3-11-12(7-19(2)18-11)17-6-8-4-9(14)13(16)10(15)5-8/h4-5,7,17H,3,6H2,1-2H3
InChIKeyUKNDSSNBWZQHHP-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.01
Rot. Bonds4

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

3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine (PubChem CID 103909014) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine
PubChem CID103909014
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3N3/c1-3-11-12(7-19(2)18-11)17-6-8-4-9(14)13(16)10(15)5-8/h4-5,7,17H,3,6H2,1-2H3
InChIKeyUKNDSSNBWZQHHP-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.01
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-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909085
4-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 107462452
N-[[4-(difluoromethyl)phenyl]methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462384
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909034
3-ethyl-1-methyl-N-(1H-pyrrol-3-ylmethyl)pyrazol-4-amine
CID 115897990
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462425
N-(2,2-dimethylpropyl)-3-ethyl-1-methylpyrazol-4-amine
CID 115898031
3-ethyl-1-methyl-N-[(2-methyltetrazol-5-yl)methyl]pyrazol-4-amine
CID 107462626
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909106
3-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylpyrazol-4-amine
CID 103909192
2-bromo-4-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-6-methoxyphenol
CID 103909123
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine?
The IUPAC name of 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine (CID 103909014) is 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine is CCc1nn(C)cc1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine?
The InChIKey is UKNDSSNBWZQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-3-11-12(7-19(2)18-11)17-6-8-4-9(14)13(16)10(15)5-8/h4-5,7,17H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine?
3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine has a molecular weight of 269.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine is sourced from PubChem (CID 103909014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).