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

C25H27N5O4 — CID 39566627

IUPAC[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)CC2)cc1
InChIInChI=1S/C25H27N5O4/c1-17-4-8-21(9-5-17)24(31)27-12-14-28(15-13-27)25(32)22-10-6-20(7-11-22)16-29-19(3)23(30(33)34)18(2)26-29/h4-11H,12-16H2,1-3H3
InChIKeyLMFYNZWRFWZHGI-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.36
Rot. Bonds5

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

[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 39566627) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID39566627
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)CC2)cc1
InChIInChI=1S/C25H27N5O4/c1-17-4-8-21(9-5-17)24(31)27-12-14-28(15-13-27)25(32)22-10-6-20(7-11-22)16-29-19(3)23(30(33)34)18(2)26-29/h4-11H,12-16H2,1-3H3
InChIKeyLMFYNZWRFWZHGI-UHFFFAOYSA-N
XLogP3.36
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248
2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428172
1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55825758
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 55948018
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 39566627) is [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is LMFYNZWRFWZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-4-8-21(9-5-17)24(31)27-12-14-28(15-13-27)25(32)22-10-6-20(7-11-22)16-29-19(3)23(30(33)34)18(2)26-29/h4-11H,12-16H2,1-3H3.
What are the key properties of [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 461.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 39566627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).