2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile

C16H17ClN4 — CID 141255090

IUPAC2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCc1cnc(C2CCCN2c2ccc(C#N)c(Cl)c2C)[nH]1
InChIInChI=1S/C16H17ClN4/c1-10-9-19-16(20-10)14-4-3-7-21(14)13-6-5-12(8-18)15(17)11(13)2/h5-6,9,14H,3-4,7H2,1-2H3,(H,19,20)
InChIKeySXXCKORXOLPIEQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.89
Rot. Bonds2

About 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile

2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 141255090) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID141255090
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCc1cnc(C2CCCN2c2ccc(C#N)c(Cl)c2C)[nH]1
InChIInChI=1S/C16H17ClN4/c1-10-9-19-16(20-10)14-4-3-7-21(14)13-6-5-12(8-18)15(17)11(13)2/h5-6,9,14H,3-4,7H2,1-2H3,(H,19,20)
InChIKeySXXCKORXOLPIEQ-UHFFFAOYSA-N
XLogP3.89
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990163
2-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]pyrimidine
CID 110104269
2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534
2-chloro-3-methyl-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483293
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
CID 59511948
2-[(2R)-1-benzylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 124978577
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754253
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 110104553
(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile
CID 143332847
2-chloro-4-[(2R,5S)-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 126610988
4-[2-[1-[5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidin-3-yl]pyridin-1-ium-3-yl]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
CID 147563807

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile (CID 141255090) is 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile is Cc1cnc(C2CCCN2c2ccc(C#N)c(Cl)c2C)[nH]1.
What is the InChIKey of 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is SXXCKORXOLPIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-10-9-19-16(20-10)14-4-3-7-21(14)13-6-5-12(8-18)15(17)11(13)2/h5-6,9,14H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 141255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).