2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

C16H22ClN3 — CID 79225050

IUPAC2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1c(C)nn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C16H22ClN3/c1-5-18-10-11(2)16-12(3)19-20(13(16)4)15-8-6-7-14(17)9-15/h6-9,11,18H,5,10H2,1-4H3
InChIKeyKBRPDULCSQOPBD-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.86
Rot. Bonds5

About 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 79225050) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID79225050
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1c(C)nn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C16H22ClN3/c1-5-18-10-11(2)16-12(3)19-20(13(16)4)15-8-6-7-14(17)9-15/h6-9,11,18H,5,10H2,1-4H3
InChIKeyKBRPDULCSQOPBD-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (CID 79225050) is 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is CCNCC(C)c1c(C)nn(-c2cccc(Cl)c2)c1C.
What is the InChIKey of 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is KBRPDULCSQOPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-18-10-11(2)16-12(3)19-20(13(16)4)15-8-6-7-14(17)9-15/h6-9,11,18H,5,10H2,1-4H3.
What are the key properties of 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 79225050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).