3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide

C13H13ClN4O3 — CID 103861041

IUPAC3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cccc(Cl)c2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)10-4-3-5-11(14)12(10)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyYFVWMKXGLXDRDM-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.22
Rot. Bonds4

About 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 103861041) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID103861041
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cccc(Cl)c2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)10-4-3-5-11(14)12(10)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyYFVWMKXGLXDRDM-UHFFFAOYSA-N
XLogP2.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dichlorobenzamide
CID 79523235
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbenzamide
CID 106032732
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 103860977
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106047246
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide (CID 103861041) is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide is Cc1c(CNC(=O)c2cccc(Cl)c2[N+](=O)[O-])cnn1C.
What is the InChIKey of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is YFVWMKXGLXDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)10-4-3-5-11(14)12(10)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19).
What are the key properties of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 308.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 103861041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).