[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C24H21FN6O3 — CID 55577511

IUPAC[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2F)c1-n1cccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H21FN6O3/c25-19-7-1-2-8-20(19)30-23(28-11-5-6-12-28)18(17-26-30)24(32)29-15-13-27(14-16-29)21-9-3-4-10-22(21)31(33)34/h1-12,17H,13-16H2
InChIKeyWHZCLOBNCNNOGB-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.67
Rot. Bonds5

About [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55577511) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55577511
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2F)c1-n1cccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H21FN6O3/c25-19-7-1-2-8-20(19)30-23(28-11-5-6-12-28)18(17-26-30)24(32)29-15-13-27(14-16-29)21-9-3-4-10-22(21)31(33)34/h1-12,17H,13-16H2
InChIKeyWHZCLOBNCNNOGB-UHFFFAOYSA-N
XLogP3.67
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.67
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

[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 55890675
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533740
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 51935623
[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 60582362
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 39699272
azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 86206810
4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 39322161
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 37393924
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 37077198
N-[1-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353910
2-[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55582276
[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 51053912

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 55577511) is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cnn(-c2ccccc2F)c1-n1cccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WHZCLOBNCNNOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c25-19-7-1-2-8-20(19)30-23(28-11-5-6-12-28)18(17-26-30)24(32)29-15-13-27(14-16-29)21-9-3-4-10-22(21)31(33)34/h1-12,17H,13-16H2.
What are the key properties of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 460.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55577511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).