N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide

C16H20N6O3 — CID 75524371

IUPACN-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(c3cnn(C)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-12-9-13(3-4-15(12)22(24)25)18-16(23)21-7-5-20(6-8-21)14-10-17-19(2)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,18,23)
InChIKeyNYAMOFSAIAVCHB-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.99
Rot. Bonds3

About N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide

N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide (PubChem CID 75524371) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
PubChem CID75524371
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC NameN-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(c3cnn(C)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-12-9-13(3-4-15(12)22(24)25)18-16(23)21-7-5-20(6-8-21)14-10-17-19(2)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,18,23)
InChIKeyNYAMOFSAIAVCHB-UHFFFAOYSA-N
XLogP1.99
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.99
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

(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
1-methyl-N-(3-methyl-4-nitrophenyl)pyrazol-4-amine
CID 43543829
(2R,6S)-2,6-dimethyl-N-(3-methyl-4-nitrophenyl)morpholine-4-carboxamide
CID 75509755
N-(2-chloro-6-methylphenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 86795696
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 25348923
4-(4-acetylphenyl)-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 118770158
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
CID 112839855
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 112839749
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide (CID 75524371) is N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide is Cc1cc(NC(=O)N2CCN(c3cnn(C)c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide?
The InChIKey is NYAMOFSAIAVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-12-9-13(3-4-15(12)22(24)25)18-16(23)21-7-5-20(6-8-21)14-10-17-19(2)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,18,23).
What are the key properties of N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide?
N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 75524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).