[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone

C22H20F3N5O4 — CID 38498083

IUPAC[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H20F3N5O4/c23-22(24,25)34-19-6-4-16(5-7-19)15-27-10-12-28(13-11-27)21(31)20-8-9-29(26-20)17-2-1-3-18(14-17)30(32)33/h1-9,14H,10-13,15H2
InChIKeyGVSZKYFXJILLBD-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.64
Rot. Bonds6

About [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone

[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 38498083) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID38498083
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H20F3N5O4/c23-22(24,25)34-19-6-4-16(5-7-19)15-27-10-12-28(13-11-27)21(31)20-8-9-29(26-20)17-2-1-3-18(14-17)30(32)33/h1-9,14H,10-13,15H2
InChIKeyGVSZKYFXJILLBD-UHFFFAOYSA-N
XLogP3.64
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.64
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

tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
(4-benzylpiperazin-1-yl)-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 47844771
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
5-nitro-1-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 55839736
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55929086
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353997

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 38498083) is [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is GVSZKYFXJILLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c23-22(24,25)34-19-6-4-16(5-7-19)15-27-10-12-28(13-11-27)21(31)20-8-9-29(26-20)17-2-1-3-18(14-17)30(32)33/h1-9,14H,10-13,15H2.
What are the key properties of [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?
[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 475.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 38498083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).