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

C13H13ClN4O3 — CID 103861027

IUPAC5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyVFGQEWUVQITHIU-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.22
Rot. Bonds4

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

5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 103861027) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID103861027
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyVFGQEWUVQITHIU-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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 103860977
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(methylamino)benzamide
CID 106049975
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
CID 17285305
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-nitrobenzamide
CID 9069339
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 61053482
2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 103862411

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide (CID 103861027) is 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide is Cc1c(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cnn1C.
What is the InChIKey of 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is VFGQEWUVQITHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19).
What are the key properties of 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide?
5-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 5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 103861027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).