4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide

C13H13ClN4O4 — CID 19340667

IUPAC4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
SMILESCCOCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13ClN4O4/c1-2-22-8-17-7-10(6-15-17)16-13(19)9-3-4-11(14)12(5-9)18(20)21/h3-7H,2,8H2,1H3,(H,16,19)
InChIKeyXOAJGUWTRKXCQG-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.69
Rot. Bonds6

About 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide

4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide (PubChem CID 19340667) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
PubChem CID19340667
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
SMILESCCOCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13ClN4O4/c1-2-22-8-17-7-10(6-15-17)16-13(19)9-3-4-11(14)12(5-9)18(20)21/h3-7H,2,8H2,1H3,(H,16,19)
InChIKeyXOAJGUWTRKXCQG-UHFFFAOYSA-N
XLogP2.69
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19340493
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,4-dimethylbenzamide
CID 19340608
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
CID 19340481
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
N-[1-(ethoxymethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 19340648
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide (CID 19340667) is 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide is CCOCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide?
The InChIKey is XOAJGUWTRKXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-2-22-8-17-7-10(6-15-17)16-13(19)9-3-4-11(14)12(5-9)18(20)21/h3-7H,2,8H2,1H3,(H,16,19).
What are the key properties of 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide?
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide has a molecular weight of 324.72 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 19340667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).