N-heptyl-3-(pyrazol-1-ylmethyl)aniline

C17H25N3 — CID 43738861

IUPACN-heptyl-3-(pyrazol-1-ylmethyl)aniline
SMILESCCCCCCCNc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H25N3/c1-2-3-4-5-6-11-18-17-10-7-9-16(14-17)15-20-13-8-12-19-20/h7-10,12-14,18H,2-6,11,15H2,1H3
InChIKeyREPRONKVOAGQCK-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.31
Rot. Bonds9

About N-heptyl-3-(pyrazol-1-ylmethyl)aniline

N-heptyl-3-(pyrazol-1-ylmethyl)aniline (PubChem CID 43738861) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-heptyl-3-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-heptyl-3-(pyrazol-1-ylmethyl)aniline
PubChem CID43738861
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-heptyl-3-(pyrazol-1-ylmethyl)aniline
SMILESCCCCCCCNc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H25N3/c1-2-3-4-5-6-11-18-17-10-7-9-16(14-17)15-20-13-8-12-19-20/h7-10,12-14,18H,2-6,11,15H2,1H3
InChIKeyREPRONKVOAGQCK-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.31
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-heptyl-3-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-heptyl-3-(pyrazol-1-ylmethyl)aniline (CID 43738861) is N-heptyl-3-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-heptyl-3-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-heptyl-3-(pyrazol-1-ylmethyl)aniline is CCCCCCCNc1cccc(Cn2cccn2)c1.
What is the InChIKey of N-heptyl-3-(pyrazol-1-ylmethyl)aniline?
The InChIKey is REPRONKVOAGQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-3-4-5-6-11-18-17-10-7-9-16(14-17)15-20-13-8-12-19-20/h7-10,12-14,18H,2-6,11,15H2,1H3.
What are the key properties of N-heptyl-3-(pyrazol-1-ylmethyl)aniline?
N-heptyl-3-(pyrazol-1-ylmethyl)aniline has a molecular weight of 271.41 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-3-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 43738861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).