N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline

C14H17Cl2N3 — CID 65468826

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
SMILESCCC(C)n1ccc(CNc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H17Cl2N3/c1-3-10(2)19-8-7-11(18-19)9-17-14-12(15)5-4-6-13(14)16/h4-8,10,17H,3,9H2,1-2H3
InChIKeyQTJGSQWUGRBNIN-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.77
Rot. Bonds5

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline (PubChem CID 65468826) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
PubChem CID65468826
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
SMILESCCC(C)n1ccc(CNc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H17Cl2N3/c1-3-10(2)19-8-7-11(18-19)9-17-14-12(15)5-4-6-13(14)16/h4-8,10,17H,3,9H2,1-2H3
InChIKeyQTJGSQWUGRBNIN-UHFFFAOYSA-N
XLogP4.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline (CID 65468826) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline is CCC(C)n1ccc(CNc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline?
The InChIKey is QTJGSQWUGRBNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-3-10(2)19-8-7-11(18-19)9-17-14-12(15)5-4-6-13(14)16/h4-8,10,17H,3,9H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline has a molecular weight of 298.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline is sourced from PubChem (CID 65468826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).