N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide

C13H15N5O3 — CID 79531428

IUPACN-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2cnn(C)c2N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-4-3-5-10(11(8)18(20)21)13(19)15-6-9-7-16-17(2)12(9)14/h3-5,7H,6,14H2,1-2H3,(H,15,19)
InChIKeyPNKCOLUFAAGAHK-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.15
Rot. Bonds4

About N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide (PubChem CID 79531428) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
PubChem CID79531428
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2cnn(C)c2N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-4-3-5-10(11(8)18(20)21)13(19)15-6-9-7-16-17(2)12(9)14/h3-5,7H,6,14H2,1-2H3,(H,15,19)
InChIKeyPNKCOLUFAAGAHK-UHFFFAOYSA-N
XLogP1.15
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dichlorobenzamide
CID 79523235
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-6-nitrobenzamide
CID 79531423
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-fluoro-2-methylbenzamide
CID 79524292
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 79531446
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 107015976
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 79523593

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide (CID 79531428) is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCc2cnn(C)c2N)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide?
The InChIKey is PNKCOLUFAAGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-4-3-5-10(11(8)18(20)21)13(19)15-6-9-7-16-17(2)12(9)14/h3-5,7H,6,14H2,1-2H3,(H,15,19).
What are the key properties of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide?
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 79531428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).