1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile

C18H12Cl4N4 — CID 110171143

IUPAC1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl4N4/c19-14-3-1-4-15(20)12(14)8-24-18-11(7-23)9-26(25-18)10-13-16(21)5-2-6-17(13)22/h1-6,9H,8,10H2,(H,24,25)
InChIKeyMHKHNEKBIDPRAR-UHFFFAOYSA-N
MW426.13 g/mol
LogP6.03
Rot. Bonds5

About 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile

1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile (PubChem CID 110171143) has the molecular formula C18H12Cl4N4 and a molecular weight of 426.13 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile
PubChem CID110171143
Molecular FormulaC18H12Cl4N4
Molecular Weight426.13 g/mol
Exact Mass423.98
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl4N4/c19-14-3-1-4-15(20)12(14)8-24-18-11(7-23)9-26(25-18)10-13-16(21)5-2-6-17(13)22/h1-6,9H,8,10H2,(H,24,25)
InChIKeyMHKHNEKBIDPRAR-UHFFFAOYSA-N
XLogP6.03
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.13
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile (CID 110171143) is 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile is N#Cc1cn(Cc2c(Cl)cccc2Cl)nc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile?
The InChIKey is MHKHNEKBIDPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N4/c19-14-3-1-4-15(20)12(14)8-24-18-11(7-23)9-26(25-18)10-13-16(21)5-2-6-17(13)22/h1-6,9H,8,10H2,(H,24,25).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile?
1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile has a molecular weight of 426.13 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3-[(2,6-dichlorophenyl)methylamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 110171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).