(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

C22H22FN5O3 — CID 42758535

IUPAC(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22FN5O3/c1-2-25-10-12-26(13-11-25)22(29)21-15-20(16-6-8-17(23)9-7-16)24-27(21)18-4-3-5-19(14-18)28(30)31/h3-9,14-15H,2,10-13H2,1H3
InChIKeyFDFQLWCIBGFEOS-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.36
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone

(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 42758535) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
PubChem CID42758535
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H22FN5O3/c1-2-25-10-12-26(13-11-25)22(29)21-15-20(16-6-8-17(23)9-7-16)24-27(21)18-4-3-5-19(14-18)28(30)31/h3-9,14-15H,2,10-13H2,1H3
InChIKeyFDFQLWCIBGFEOS-UHFFFAOYSA-N
XLogP3.36
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4008409
(4-ethylpiperazin-1-yl)-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 1053696
[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759370
(4-ethylpiperazin-1-yl)-[3-(2-fluorophenyl)-1-phenylpyrazol-5-yl]methanone
CID 3945293
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone (CID 42758535) is (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is CCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
The InChIKey is FDFQLWCIBGFEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-2-25-10-12-26(13-11-25)22(29)21-15-20(16-6-8-17(23)9-7-16)24-27(21)18-4-3-5-19(14-18)28(30)31/h3-9,14-15H,2,10-13H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone?
(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 423.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 42758535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).