N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

C16H21Cl2N3 — CID 79220337

IUPACN-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C16H21Cl2N3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)16-6-5-13(17)10-15(16)18/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyLURBOGUSWUDHFP-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.34
Rot. Bonds6

About N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 79220337) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
PubChem CID79220337
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC NameN-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C16H21Cl2N3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)16-6-5-13(17)10-15(16)18/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyLURBOGUSWUDHFP-UHFFFAOYSA-N
XLogP4.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (CID 79220337) is N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is CCCNCCc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is LURBOGUSWUDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)16-6-5-13(17)10-15(16)18/h5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 326.27 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79220337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).