N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine

C12H19ClF3N3 — CID 115518676

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCCn1nc(C)c(Cl)c1CNCCCCC(F)(F)F
InChIInChI=1S/C12H19ClF3N3/c1-3-19-10(11(13)9(2)18-19)8-17-7-5-4-6-12(14,15)16/h17H,3-8H2,1-2H3
InChIKeyRMYXUACSHPKFTI-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.69
Rot. Bonds7

About N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 115518676) has the molecular formula C12H19ClF3N3 and a molecular weight of 297.75 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID115518676
Molecular FormulaC12H19ClF3N3
Molecular Weight297.75 g/mol
Exact Mass297.12
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCCn1nc(C)c(Cl)c1CNCCCCC(F)(F)F
InChIInChI=1S/C12H19ClF3N3/c1-3-19-10(11(13)9(2)18-19)8-17-7-5-4-6-12(14,15)16/h17H,3-8H2,1-2H3
InChIKeyRMYXUACSHPKFTI-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186709
3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83120996
N-[(2-ethylpyrazol-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113334932
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247178
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(3-ethyl-2-pyridinyl)methanamine
CID 82738840
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(3-ethyl-1-methylpyrazol-4-yl)methanamine
CID 115989668

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine (CID 115518676) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine is CCn1nc(C)c(Cl)c1CNCCCCC(F)(F)F.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is RMYXUACSHPKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N3/c1-3-19-10(11(13)9(2)18-19)8-17-7-5-4-6-12(14,15)16/h17H,3-8H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 297.75 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 115518676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).