[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone

C21H24Cl2N6O — CID 19472732

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone
SMILESCc1cc(C)n(Cn2ccc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)n1
InChIInChI=1S/C21H24Cl2N6O/c1-15-11-16(2)29(24-15)14-28-6-5-20(25-28)21(30)27-9-7-26(8-10-27)13-17-3-4-18(22)19(23)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyABOUSCWYMVVQGJ-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.47
Rot. Bonds5

About [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone (PubChem CID 19472732) has the molecular formula C21H24Cl2N6O and a molecular weight of 447.37 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone
PubChem CID19472732
Molecular FormulaC21H24Cl2N6O
Molecular Weight447.37 g/mol
Exact Mass446.14
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone
SMILESCc1cc(C)n(Cn2ccc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)n1
InChIInChI=1S/C21H24Cl2N6O/c1-15-11-16(2)29(24-15)14-28-6-5-20(25-28)21(30)27-9-7-26(8-10-27)13-17-3-4-18(22)19(23)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyABOUSCWYMVVQGJ-UHFFFAOYSA-N
XLogP3.47
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(5-phenyltetrazol-2-yl)methyl]pyrazol-3-yl]methanone
CID 19472612
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19327676
(1-ethylpyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279210
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
methyl 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylate
CID 102533991
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
CID 19615316
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone (CID 19472732) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone is Cc1cc(C)n(Cn2ccc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)n1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The InChIKey is ABOUSCWYMVVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O/c1-15-11-16(2)29(24-15)14-28-6-5-20(25-28)21(30)27-9-7-26(8-10-27)13-17-3-4-18(22)19(23)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone has a molecular weight of 447.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19472732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).