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

C17H24ClN3 — CID 79224763

IUPAC3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H24ClN3/c1-4-19-11-5-6-17-13(2)20-21(14(17)3)12-15-7-9-16(18)10-8-15/h7-10,19H,4-6,11-12H2,1-3H3
InChIKeySUTFKXXJRLUWHT-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.74
Rot. Bonds7

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

3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 79224763) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID79224763
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H24ClN3/c1-4-19-11-5-6-17-13(2)20-21(14(17)3)12-15-7-9-16(18)10-8-15/h7-10,19H,4-6,11-12H2,1-3H3
InChIKeySUTFKXXJRLUWHT-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.74
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 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (CID 79224763) is 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is CCNCCCc1c(C)nn(Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is SUTFKXXJRLUWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-4-19-11-5-6-17-13(2)20-21(14(17)3)12-15-7-9-16(18)10-8-15/h7-10,19H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 305.85 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 79224763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).