cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone

C20H23N5O4 — CID 75400922

IUPACcyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCC1(C)CN(C(=O)C2CC2)CCN1C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H23N5O4/c1-20(2)13-22(18(26)14-6-7-14)10-11-23(20)19(27)17-8-9-24(21-17)15-4-3-5-16(12-15)25(28)29/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
InChIKeyWJEJSXDELSEPRB-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.25
Rot. Bonds4

About cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone

cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 75400922) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID75400922
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namecyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCC1(C)CN(C(=O)C2CC2)CCN1C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H23N5O4/c1-20(2)13-22(18(26)14-6-7-14)10-11-23(20)19(27)17-8-9-24(21-17)15-4-3-5-16(12-15)25(28)29/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
InChIKeyWJEJSXDELSEPRB-UHFFFAOYSA-N
XLogP2.25
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.25
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

(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[(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
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
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
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481071
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetate
CID 55677913

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (CID 75400922) is cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is CC1(C)CN(C(=O)C2CC2)CCN1C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is WJEJSXDELSEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2)13-22(18(26)14-6-7-14)10-11-23(20)19(27)17-8-9-24(21-17)15-4-3-5-16(12-15)25(28)29/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3.
What are the key properties of cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 397.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 75400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).