[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone

C26H25Cl2N5O — CID 19518876

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)cc1-c1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIInChI=1S/C26H25Cl2N5O/c1-17-21(16-31(2)30-17)25-14-20(19-5-3-4-6-24(19)29-25)26(34)33-11-9-32(10-12-33)15-18-7-8-22(27)23(28)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyNAXGNQJOGPBVSS-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.21
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 19518876) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
PubChem CID19518876
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
SMILESCc1nn(C)cc1-c1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIInChI=1S/C26H25Cl2N5O/c1-17-21(16-31(2)30-17)25-14-20(19-5-3-4-6-24(19)29-25)26(34)33-11-9-32(10-12-33)15-18-7-8-22(27)23(28)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyNAXGNQJOGPBVSS-UHFFFAOYSA-N
XLogP5.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19518878
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518924
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19518889
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518857
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518929
[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19518891
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518978
5-chloro-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxylic acid
CID 65196893
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518944
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511592
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511884

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone (CID 19518876) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone is Cc1nn(C)cc1-c1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone?
The InChIKey is NAXGNQJOGPBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-17-21(16-31(2)30-17)25-14-20(19-5-3-4-6-24(19)29-25)26(34)33-11-9-32(10-12-33)15-18-7-8-22(27)23(28)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 494.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1,3-dimethylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 19518876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).