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

C14H15ClN4O3 — CID 17285305

IUPAC4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
SMILESCc1c(CN(C)C(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C14H15ClN4O3/c1-9-10(7-16-18(9)3)8-17(2)14(20)12-5-4-11(15)6-13(12)19(21)22/h4-7H,8H2,1-3H3
InChIKeyZGAMYMJJKWWHQT-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.56
Rot. Bonds4

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

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide (PubChem CID 17285305) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
PubChem CID17285305
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
SMILESCc1c(CN(C)C(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C14H15ClN4O3/c1-9-10(7-16-18(9)3)8-17(2)14(20)12-5-4-11(15)6-13(12)19(21)22/h4-7H,8H2,1-3H3
InChIKeyZGAMYMJJKWWHQT-UHFFFAOYSA-N
XLogP2.56
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
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]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 844685
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19456466
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 4769771
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413085
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 19456475
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19460511

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide (CID 17285305) is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide is Cc1c(CN(C)C(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide?
The InChIKey is ZGAMYMJJKWWHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9-10(7-16-18(9)3)8-17(2)14(20)12-5-4-11(15)6-13(12)19(21)22/h4-7H,8H2,1-3H3.
What are the key properties of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide?
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide has a molecular weight of 322.75 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 17285305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).