6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine

C22H18Cl3N5 — CID 135843992

IUPAC6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCCn1c(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H18Cl3N5/c1-3-29-18-7-5-14(23)11-17(18)28-22(29)20-12(2)27-19-8-9-26-30(19)21(20)13-4-6-15(24)16(25)10-13/h4-11,21,27H,3H2,1-2H3
InChIKeyCMXGMYBXBLJNPU-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.66
Rot. Bonds3

About 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine

6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 135843992) has the molecular formula C22H18Cl3N5 and a molecular weight of 458.78 g/mol. Its IUPAC name is 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID135843992
Molecular FormulaC22H18Cl3N5
Molecular Weight458.78 g/mol
Exact Mass457.06
IUPAC Name6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCCn1c(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H18Cl3N5/c1-3-29-18-7-5-14(23)11-17(18)28-22(29)20-12(2)27-19-8-9-26-30(19)21(20)13-4-6-15(24)16(25)10-13/h4-11,21,27H,3H2,1-2H3
InChIKeyCMXGMYBXBLJNPU-UHFFFAOYSA-N
XLogP6.66
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8,9-dichloro-2-methyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
CID 10367574
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
5,6-dichloro-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]-1H-benzimidazol-2-amine
CID 164628551
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
8,9-dichloro-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]benzodiazepine
CID 10095715
8,9-Dichloro-1-methyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4H-3,6,10b-triaza-benzo[e]azulene
CID 10367575
8-Chloro-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53317313
9-Chloro-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53323880
3,4-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766323
7-(3,4-Dichlorophenyl)-6-(5-fluoro-1-methylbenzimidazol-2-yl)-5-(methoxymethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135843672
7-(3,4-Dichlorophenyl)-5-methyl-6-(1-methylbenzimidazol-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135843728
7-(3,4-Dichlorophenyl)-6-(5-fluoro-1-methylbenzimidazol-2-yl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135843751

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 135843992) is 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine is CCn1c(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is CMXGMYBXBLJNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5/c1-3-29-18-7-5-14(23)11-17(18)28-22(29)20-12(2)27-19-8-9-26-30(19)21(20)13-4-6-15(24)16(25)10-13/h4-11,21,27H,3H2,1-2H3.
What are the key properties of 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 458.78 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-ethylbenzimidazol-2-yl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135843992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).