1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile

C15H12ClN5 — CID 114854944

IUPAC1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2ccc(Cl)cc2CNC2CC2)c1C#N
InChIInChI=1S/C15H12ClN5/c16-11-1-4-14(10(5-11)8-19-12-2-3-12)21-9-20-13(6-17)15(21)7-18/h1,4-5,9,12,19H,2-3,8H2
InChIKeyQVWJSQOXIXNECL-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile

1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile (PubChem CID 114854944) has the molecular formula C15H12ClN5 and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
PubChem CID114854944
Molecular FormulaC15H12ClN5
Molecular Weight297.75 g/mol
Exact Mass297.08
IUPAC Name1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2ccc(Cl)cc2CNC2CC2)c1C#N
InChIInChI=1S/C15H12ClN5/c16-11-1-4-14(10(5-11)8-19-12-2-3-12)21-9-20-13(6-17)15(21)7-18/h1,4-5,9,12,19H,2-3,8H2
InChIKeyQVWJSQOXIXNECL-UHFFFAOYSA-N
XLogP2.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 115944874
N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]cyclopropanamine
CID 114854126
N-[[5-chloro-2-(3,5-diethylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 114854922
N-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 114854449
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 81150212
1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]pyrazole-3-carboxamide
CID 114854747
1-[3-(cyclopropylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595336
N-[[5-chloro-2-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 114851315
N-[[1-[(2,5-dichlorophenyl)methyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 65315951
N-[[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 114851124
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
N-[[5-chloro-2-(2,5-dimethylmorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 114848298

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile (CID 114854944) is 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(-c2ccc(Cl)cc2CNC2CC2)c1C#N.
What is the InChIKey of 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is QVWJSQOXIXNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5/c16-11-1-4-14(10(5-11)8-19-12-2-3-12)21-9-20-13(6-17)15(21)7-18/h1,4-5,9,12,19H,2-3,8H2.
What are the key properties of 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile?
1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 297.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 114854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).