4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide

C14H15ClN4O3 — CID 4862890

IUPAC4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyDBFMOPAKDBNUOG-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.49
Rot. Bonds5

About 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide

4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 4862890) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID4862890
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyDBFMOPAKDBNUOG-UHFFFAOYSA-N
XLogP2.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.49
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

1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282099
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (CID 4862890) is 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is Cc1nn(CCNC(=O)c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is DBFMOPAKDBNUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 322.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 4862890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).