[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone

C21H24ClN7O3 — CID 19472419

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-8-7-19(24-27)21(30)26-11-9-25(10-12-26)13-17-5-3-4-6-18(17)22/h3-8H,9-14H2,1-2H3
InChIKeyHGPSQMZKZZSEFW-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.72
Rot. Bonds6

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone (PubChem CID 19472419) has the molecular formula C21H24ClN7O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone
PubChem CID19472419
Molecular FormulaC21H24ClN7O3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24ClN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-8-7-19(24-27)21(30)26-11-9-25(10-12-26)13-17-5-3-4-6-18(17)22/h3-8H,9-14H2,1-2H3
InChIKeyHGPSQMZKZZSEFW-UHFFFAOYSA-N
XLogP2.72
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472417
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472438
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 19478097
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
CID 19540217

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone (CID 19472419) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone is Cc1nn(Cn2ccc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
The InChIKey is HGPSQMZKZZSEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-8-7-19(24-27)21(30)26-11-9-25(10-12-26)13-17-5-3-4-6-18(17)22/h3-8H,9-14H2,1-2H3.
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone has a molecular weight of 457.92 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).