N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

C15H19ClFN3 — CID 115574536

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H19ClFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(17)9-15(13)16/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyKZTAMYQVBLMMBV-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.47
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (PubChem CID 115574536) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
PubChem CID115574536
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H19ClFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(17)9-15(13)16/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyKZTAMYQVBLMMBV-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.47
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-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (CID 115574536) is N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is Cc1cc(C)n(CCCNCc2ccc(F)cc2Cl)n1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The InChIKey is KZTAMYQVBLMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(17)9-15(13)16/h4-5,8-9,18H,3,6-7,10H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 115574536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).