1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C22H21N5O4 — CID 71824798

IUPAC1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H21N5O4/c1-15(28)16-2-6-18(7-3-16)25-10-12-26(13-11-25)22(29)20-14-23-24-21(20)17-4-8-19(9-5-17)27(30)31/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyKMQUABHGKMFCME-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.15
Rot. Bonds5

About 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 71824798) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID71824798
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H21N5O4/c1-15(28)16-2-6-18(7-3-16)25-10-12-26(13-11-25)22(29)20-14-23-24-21(20)17-4-8-19(9-5-17)27(30)31/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyKMQUABHGKMFCME-UHFFFAOYSA-N
XLogP3.15
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

1-[4-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17408119
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
CID 71824820
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 71824798) is 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3-c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is KMQUABHGKMFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-15(28)16-2-6-18(7-3-16)25-10-12-26(13-11-25)22(29)20-14-23-24-21(20)17-4-8-19(9-5-17)27(30)31/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 419.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 71824798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).