N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

C22H23N5O4 — CID 9140514

IUPACN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O4/c1-15-20(16(2)26(24-15)18-9-5-4-6-10-18)14-25(3)21(28)13-23-22(29)17-8-7-11-19(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,23,29)
InChIKeyWULZTHTYTIKJAV-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.79
Rot. Bonds7

About N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 9140514) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID9140514
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O4/c1-15-20(16(2)26(24-15)18-9-5-4-6-10-18)14-25(3)21(28)13-23-22(29)17-8-7-11-19(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,23,29)
InChIKeyWULZTHTYTIKJAV-UHFFFAOYSA-N
XLogP2.79
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.79
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

N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 112810121
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-pyrrol-1-ylbenzamide
CID 17395620
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 9140514) is N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WULZTHTYTIKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-20(16(2)26(24-15)18-9-5-4-6-10-18)14-25(3)21(28)13-23-22(29)17-8-7-11-19(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,23,29).
What are the key properties of N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 421.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 9140514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).