2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile

C23H22N6O4 — CID 78864573

IUPAC2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)cc1
InChIInChI=1S/C23H22N6O4/c1-33-20-7-5-17(6-8-20)22(16-24)26-11-13-27(14-12-26)23(30)21-9-10-28(25-21)18-3-2-4-19(15-18)29(31)32/h2-10,15,22H,11-14H2,1H3
InChIKeyGFGUSHVLYQRFOB-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.81
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile

2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile (PubChem CID 78864573) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
PubChem CID78864573
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)cc1
InChIInChI=1S/C23H22N6O4/c1-33-20-7-5-17(6-8-20)22(16-24)26-11-13-27(14-12-26)23(30)21-9-10-28(25-21)18-3-2-4-19(15-18)29(31)32/h2-10,15,22H,11-14H2,1H3
InChIKeyGFGUSHVLYQRFOB-UHFFFAOYSA-N
XLogP2.81
TPSA117.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913
2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
CID 47011938
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
CID 78861545
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38495098
2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78837565
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 38498083
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile (CID 78864573) is 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3ccn(-c4cccc([N+](=O)[O-])c4)n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
The InChIKey is GFGUSHVLYQRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-33-20-7-5-17(6-8-20)22(16-24)26-11-13-27(14-12-26)23(30)21-9-10-28(25-21)18-3-2-4-19(15-18)29(31)32/h2-10,15,22H,11-14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile has a molecular weight of 446.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 78864573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).