4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide

C19H17ClN4O4 — CID 17023932

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C19H17ClN4O4/c1-2-28-16-9-7-15(8-10-16)21-19(25)14-5-3-13(4-6-14)11-23-12-17(20)18(22-23)24(26)27/h3-10,12H,2,11H2,1H3,(H,21,25)
InChIKeyUTAYVFPADRLQDW-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.14
Rot. Bonds7

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 17023932) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
PubChem CID17023932
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C19H17ClN4O4/c1-2-28-16-9-7-15(8-10-16)21-19(25)14-5-3-13(4-6-14)11-23-12-17(20)18(22-23)24(26)27/h3-10,12H,2,11H2,1H3,(H,21,25)
InChIKeyUTAYVFPADRLQDW-UHFFFAOYSA-N
XLogP4.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.14
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

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 19407215
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 17024003
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 19584109
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
N-(6-chloro-3-pyridinyl)-4-ethoxybenzamide
CID 54787908
2-N,5-N-bis(4-ethoxyphenyl)pyridine-2,5-dicarboxamide
CID 3252781

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide (CID 17023932) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is UTAYVFPADRLQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-2-28-16-9-7-15(8-10-16)21-19(25)14-5-3-13(4-6-14)11-23-12-17(20)18(22-23)24(26)27/h3-10,12H,2,11H2,1H3,(H,21,25).
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 400.82 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 17023932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).