N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine

C16H21ClFN3 — CID 105040678

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1F)c1c(Cl)cnn1CC
InChIInChI=1S/C16H21ClFN3/c1-4-8-19-15(12-7-6-11(3)9-14(12)18)16-13(17)10-20-21(16)5-2/h6-7,9-10,15,19H,4-5,8H2,1-3H3
InChIKeyAPWQXPJXBAFRJE-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.09
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine (PubChem CID 105040678) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
PubChem CID105040678
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1F)c1c(Cl)cnn1CC
InChIInChI=1S/C16H21ClFN3/c1-4-8-19-15(12-7-6-11(3)9-14(12)18)16-13(17)10-20-21(16)5-2/h6-7,9-10,15,19H,4-5,8H2,1-3H3
InChIKeyAPWQXPJXBAFRJE-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,4-difluorophenyl)methyl]ethanamine
CID 114650579
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine
CID 106693110
N-[(4-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 114906523
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183307
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 105040627
N-[(4-chloro-1-ethylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183147
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-5-methylphenyl)methanamine
CID 105040526
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172
N-[(2-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858593

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine (CID 105040678) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)cc1F)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is APWQXPJXBAFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-4-8-19-15(12-7-6-11(3)9-14(12)18)16-13(17)10-20-21(16)5-2/h6-7,9-10,15,19H,4-5,8H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105040678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).