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

C21H24FN7O3 — CID 19472417

IUPAC[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24FN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-7-6-19(24-27)21(30)26-10-8-25(9-11-26)13-17-4-3-5-18(22)12-17/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeySZCUHCVFFNGJCZ-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.21
Rot. Bonds6

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

[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472417) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19472417
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24FN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-7-6-19(24-27)21(30)26-10-8-25(9-11-26)13-17-4-3-5-18(22)12-17/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeySZCUHCVFFNGJCZ-UHFFFAOYSA-N
XLogP2.21
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.21
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]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone
CID 19472419
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
[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
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494855
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472502
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19472417) is [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(Cn2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SZCUHCVFFNGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-15-20(29(31)32)16(2)28(23-15)14-27-7-6-19(24-27)21(30)26-10-8-25(9-11-26)13-17-4-3-5-18(22)12-17/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 441.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).