N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide

C13H13ClN4O3 — CID 19322650

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
SMILESCCn1ncc(Cl)c1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-12(11(14)7-16-17)8-15-13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyKXWDMJHQCOZDMQ-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.39
Rot. Bonds5

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide (PubChem CID 19322650) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
PubChem CID19322650
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
SMILESCCn1ncc(Cl)c1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-12(11(14)7-16-17)8-15-13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyKXWDMJHQCOZDMQ-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.39
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-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxybenzamide
CID 19296867
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19333052
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19296883
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]benzamide
CID 19296860
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-methoxybenzamide
CID 19296682
2-(4-chlorobenzoyl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]benzamide
CID 19296874
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-methylbenzamide
CID 19322664

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide (CID 19322650) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide is CCn1ncc(Cl)c1CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide?
The InChIKey is KXWDMJHQCOZDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-17-12(11(14)7-16-17)8-15-13(19)9-3-5-10(6-4-9)18(20)21/h3-7H,2,8H2,1H3,(H,15,19).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide has a molecular weight of 308.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 19322650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).