1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C25H26ClN5O — CID 55759179

IUPAC1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)cc1Cl
InChIInChI=1S/C25H26ClN5O/c1-15-10-11-18(13-20(15)26)31-17(3)19(16(2)29-31)14-24(32)30-12-6-9-23(30)25-27-21-7-4-5-8-22(21)28-25/h4-5,7-8,10-11,13,23H,6,9,12,14H2,1-3H3,(H,27,28)
InChIKeyQBFYASLXOCJTEH-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.23
Rot. Bonds4

About 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 55759179) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID55759179
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)cc1Cl
InChIInChI=1S/C25H26ClN5O/c1-15-10-11-18(13-20(15)26)31-17(3)19(16(2)29-31)14-24(32)30-12-6-9-23(30)25-27-21-7-4-5-8-22(21)28-25/h4-5,7-8,10-11,13,23H,6,9,12,14H2,1-3H3,(H,27,28)
InChIKeyQBFYASLXOCJTEH-UHFFFAOYSA-N
XLogP5.23
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 55518617
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dimethylbenzamide
CID 25344686
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
CID 55629262
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 25405327
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 92576442
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110225725

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 55759179) is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1ccc(-n2nc(C)c(CC(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)cc1Cl.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is QBFYASLXOCJTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-15-10-11-18(13-20(15)26)31-17(3)19(16(2)29-31)14-24(32)30-12-6-9-23(30)25-27-21-7-4-5-8-22(21)28-25/h4-5,7-8,10-11,13,23H,6,9,12,14H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 447.97 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 55759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).