[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C21H24N6O3 — CID 60582362

IUPAC[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)n1-c1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C21H24N6O3/c1-15-8-9-16(2)26(15)20-17(14-22-23(20)3)21(28)25-12-10-24(11-13-25)18-6-4-5-7-19(18)27(29)30/h4-9,14H,10-13H2,1-3H3
InChIKeyZZHPYVOUSLSCNW-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.70
Rot. Bonds4

About [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 60582362) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID60582362
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)n1-c1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C21H24N6O3/c1-15-8-9-16(2)26(15)20-17(14-22-23(20)3)21(28)25-12-10-24(11-13-25)18-6-4-5-7-19(18)27(29)30/h4-9,14H,10-13H2,1-3H3
InChIKeyZZHPYVOUSLSCNW-UHFFFAOYSA-N
XLogP2.70
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762
[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 33223757
(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26782998
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287013

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 60582362) is [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C)n1-c1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cnn1C.
What is the InChIKey of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ZZHPYVOUSLSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-15-8-9-16(2)26(15)20-17(14-22-23(20)3)21(28)25-12-10-24(11-13-25)18-6-4-5-7-19(18)27(29)30/h4-9,14H,10-13H2,1-3H3.
What are the key properties of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60582362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).