N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine

C16H21ClFN3 — CID 105173638

IUPACN-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1F)c1cc(CC)nn1CC
InChIInChI=1S/C16H21ClFN3/c1-4-12-10-15(21(6-3)20-12)16(19-5-2)13-8-7-11(17)9-14(13)18/h7-10,16,19H,4-6H2,1-3H3
InChIKeyPDVKZUGHXQGHBP-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.96
Rot. Bonds6

About N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine

N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105173638) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
PubChem CID105173638
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1F)c1cc(CC)nn1CC
InChIInChI=1S/C16H21ClFN3/c1-4-12-10-15(21(6-3)20-12)16(19-5-2)13-8-7-11(17)9-14(13)18/h7-10,16,19H,4-6H2,1-3H3
InChIKeyPDVKZUGHXQGHBP-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methanol
CID 105119892
N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
CID 106647758
N-[(1,3-diethylpyrazol-5-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 105119622
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651112
N-[(4-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490184
N-[(2-chlorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
CID 105099735
[(1,3-diethylpyrazol-5-yl)-(2-fluoro-5-methylphenyl)methyl]hydrazine
CID 105302786
(1,3-diethylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methanol
CID 105097047
N-[(1,3-diethylpyrazol-5-yl)-(4-methoxyphenyl)methyl]ethanamine
CID 105095176
N-[(4-chloro-2-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 63081777
N-[(2-bromo-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022583
[(1,3-diethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]hydrazine
CID 105308082

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine (CID 105173638) is N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1F)c1cc(CC)nn1CC.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is PDVKZUGHXQGHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-4-12-10-15(21(6-3)20-12)16(19-5-2)13-8-7-11(17)9-14(13)18/h7-10,16,19H,4-6H2,1-3H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 309.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105173638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).