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

C13H13ClN4O3 — CID 831767

IUPAC2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(18(20)21)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyIOSKMIRJWSWDNG-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.22
Rot. Bonds4

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

2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 831767) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID831767
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cnn1C
InChIInChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(18(20)21)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyIOSKMIRJWSWDNG-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-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
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-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 103860977
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
CID 106049955
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide (CID 831767) is 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide is Cc1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cnn1C.
What is the InChIKey of 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is IOSKMIRJWSWDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(18(20)21)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H,15,19).
What are the key properties of 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-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 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 831767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).