N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline

C17H16ClN3 — CID 60942759

IUPACN-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline
SMILESClc1ccccc1CNc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H16ClN3/c18-17-5-2-1-4-15(17)12-19-16-8-6-14(7-9-16)13-21-11-3-10-20-21/h1-11,19H,12-13H2
InChIKeyFZPAYYDIVBVGFZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.20
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline

N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline (PubChem CID 60942759) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline
PubChem CID60942759
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline
SMILESClc1ccccc1CNc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H16ClN3/c18-17-5-2-1-4-15(17)12-19-16-8-6-14(7-9-16)13-21-11-3-10-20-21/h1-11,19H,12-13H2
InChIKeyFZPAYYDIVBVGFZ-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline (CID 60942759) is N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline is Clc1ccccc1CNc1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline?
The InChIKey is FZPAYYDIVBVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-17-5-2-1-4-15(17)12-19-16-8-6-14(7-9-16)13-21-11-3-10-20-21/h1-11,19H,12-13H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline?
N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline has a molecular weight of 297.79 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 60942759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).