2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile

C20H18Cl2N4 — CID 45267201

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
SMILESCC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4/c1-14(20-9-10-24-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3
InChIKeyXLMIFHQZWDWQTD-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.37
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile (PubChem CID 45267201) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
PubChem CID45267201
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
SMILESCC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4/c1-14(20-9-10-24-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3
InChIKeyXLMIFHQZWDWQTD-UHFFFAOYSA-N
XLogP5.37
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile (CID 45267201) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile is CC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
The InChIKey is XLMIFHQZWDWQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c1-14(20-9-10-24-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile has a molecular weight of 385.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45267201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).