2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H29Cl2N5O2 — CID 42877099

IUPAC2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC4)CC2)c1
InChIInChI=1S/C27H29Cl2N5O2/c1-17-3-4-18(2)24(13-17)32-9-11-33(12-10-32)27(36)26-20-16-34(8-7-23(20)30-31-26)25(35)15-19-5-6-21(28)22(29)14-19/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyGLBLMXMOFUAKAG-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.42
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 42877099) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID42877099
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC4)CC2)c1
InChIInChI=1S/C27H29Cl2N5O2/c1-17-3-4-18(2)24(13-17)32-9-11-33(12-10-32)27(36)26-20-16-34(8-7-23(20)30-31-26)25(35)15-19-5-6-21(28)22(29)14-19/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyGLBLMXMOFUAKAG-UHFFFAOYSA-N
XLogP4.42
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 42877098
2-(3-methylphenyl)-1-[3-(4-phenylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076144
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
N-cyclopropyl-5-[2-(3,4-dichlorophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46168614
5-[2-(3,4-dichlorophenyl)acetyl]-N-(2-phenylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46079356
2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284
1-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 46075201
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 46075999
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
CID 171136434
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
2-(2-chlorophenyl)-1-[3-(4-propan-2-ylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076113
1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone
CID 42874621

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 42877099) is 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is Cc1ccc(C)c(N2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC4)CC2)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is GLBLMXMOFUAKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-17-3-4-18(2)24(13-17)32-9-11-33(12-10-32)27(36)26-20-16-34(8-7-23(20)30-31-26)25(35)15-19-5-6-21(28)22(29)14-19/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 526.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42877099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).