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

C23H25N5O4 — CID 55363872

IUPACN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c1-15-21(17(3)27(25-15)19-10-6-5-7-11-19)14-26(4)23(30)16(2)24-22(29)18-9-8-12-20(13-18)28(31)32/h5-13,16H,14H2,1-4H3,(H,24,29)
InChIKeyBVJKXCLIFYMNHD-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.17
Rot. Bonds7

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

N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55363872) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55363872
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c1-15-21(17(3)27(25-15)19-10-6-5-7-11-19)14-26(4)23(30)16(2)24-22(29)18-9-8-12-20(13-18)28(31)32/h5-13,16H,14H2,1-4H3,(H,24,29)
InChIKeyBVJKXCLIFYMNHD-UHFFFAOYSA-N
XLogP3.17
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.17
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-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
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-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 93009189

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55363872) is N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is BVJKXCLIFYMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-15-21(17(3)27(25-15)19-10-6-5-7-11-19)14-26(4)23(30)16(2)24-22(29)18-9-8-12-20(13-18)28(31)32/h5-13,16H,14H2,1-4H3,(H,24,29).
What are the key properties of N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 435.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55363872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).