N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine

C14H24F3N3O — CID 61491806

IUPACN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C14H24F3N3O/c1-4-6-18-9-13-11(2)19-20(12(13)3)7-5-8-21-10-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyKVWHBHAVYNBFKY-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.97
Rot. Bonds9

About N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 61491806) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID61491806
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC NameN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C14H24F3N3O/c1-4-6-18-9-13-11(2)19-20(12(13)3)7-5-8-21-10-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyKVWHBHAVYNBFKY-UHFFFAOYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 112727734
2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
CID 62730587
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 61490781
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785606
N-[(1-hexyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 62732261
N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 113473948
2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
N-ethyl-2-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 103413495
N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 81113432
2-[1-(3-ethoxypropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65178167

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine (CID 61491806) is N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(CCCOCC(F)(F)F)c1C.
What is the InChIKey of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is KVWHBHAVYNBFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-4-6-18-9-13-11(2)19-20(12(13)3)7-5-8-21-10-14(15,16)17/h18H,4-10H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 307.36 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61491806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).