[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H21N5O4 — CID 46275255

IUPAC[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H21N5O4/c1-30-18-8-2-15(3-9-18)19-14-20(23-22-19)21(27)25-12-10-24(11-13-25)16-4-6-17(7-5-16)26(28)29/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyKBOBIONLBMOLQH-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.96
Rot. Bonds5

About [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46275255) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46275255
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H21N5O4/c1-30-18-8-2-15(3-9-18)19-14-20(23-22-19)21(27)25-12-10-24(11-13-25)16-4-6-17(7-5-16)26(28)29/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyKBOBIONLBMOLQH-UHFFFAOYSA-N
XLogP2.96
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20906504
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42662433
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20953309
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46275255) is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KBOBIONLBMOLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-30-18-8-2-15(3-9-18)19-14-20(23-22-19)21(27)25-12-10-24(11-13-25)16-4-6-17(7-5-16)26(28)29/h2-9,14H,10-13H2,1H3,(H,22,23).
What are the key properties of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 407.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46275255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).