3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine

C13H16ClN3 — CID 105423688

IUPAC3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1[nH]ncc1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-15-7-3-6-13-12(9-16-17-13)10-4-2-5-11(14)8-10/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyNOANEFPXPSLBTQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine

3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine (PubChem CID 105423688) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
PubChem CID105423688
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1[nH]ncc1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-15-7-3-6-13-12(9-16-17-13)10-4-2-5-11(14)8-10/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17)
InChIKeyNOANEFPXPSLBTQ-UHFFFAOYSA-N
XLogP2.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine (CID 105423688) is 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine is CNCCCc1[nH]ncc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is NOANEFPXPSLBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-15-7-3-6-13-12(9-16-17-13)10-4-2-5-11(14)8-10/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 249.75 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 105423688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).