[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

C26H26N6O3 — CID 3934470

IUPAC[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H26N6O3/c1-19-7-3-4-10-23(19)29-13-15-30(16-14-29)26(33)25-18-22(24-11-6-12-28(24)2)27-31(25)20-8-5-9-21(17-20)32(34)35/h3-12,17-18H,13-16H2,1-2H3
InChIKeyXMXBAPBQBCFOMQ-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.06
Rot. Bonds5

About [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 3934470) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
PubChem CID3934470
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C26H26N6O3/c1-19-7-3-4-10-23(19)29-13-15-30(16-14-29)26(33)25-18-22(24-11-6-12-28(24)2)27-31(25)20-8-5-9-21(17-20)32(34)35/h3-12,17-18H,13-16H2,1-2H3
InChIKeyXMXBAPBQBCFOMQ-UHFFFAOYSA-N
XLogP4.06
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.06
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-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3907303
1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 3423793
[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3640244
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4265060
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (CID 3934470) is [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The InChIKey is XMXBAPBQBCFOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-19-7-3-4-10-23(19)29-13-15-30(16-14-29)26(33)25-18-22(24-11-6-12-28(24)2)27-31(25)20-8-5-9-21(17-20)32(34)35/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 470.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3934470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).