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

C13H13ClN4O3 — CID 19329136

IUPAC4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-5-10(16-17(8)2)7-15-13(19)9-3-4-11(14)12(6-9)18(20)21/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeySLSJEHXTOFRWQS-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.22
Rot. Bonds4

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

4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 19329136) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID19329136
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-5-10(16-17(8)2)7-15-13(19)9-3-4-11(14)12(6-9)18(20)21/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeySLSJEHXTOFRWQS-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

4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3,4-dimethylbenzamide
CID 19329054
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19328845
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261964
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
CID 90547511
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
CID 4080837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide (CID 19329136) is 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide is Cc1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nn1C.
What is the InChIKey of 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is SLSJEHXTOFRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8-5-10(16-17(8)2)7-15-13(19)9-3-4-11(14)12(6-9)18(20)21/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide?
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-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 4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 19329136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).