N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

C12H10Cl2N4O4 — CID 749076

IUPACN-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H10Cl2N4O4/c1-6-11(14)12(18(21)22)16-17(6)5-10(20)15-8-4-7(13)2-3-9(8)19/h2-4,19H,5H2,1H3,(H,15,20)
InChIKeyRRQBGHIZLRUWNH-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.75
Rot. Bonds4

About N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 749076) has the molecular formula C12H10Cl2N4O4 and a molecular weight of 345.14 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID749076
Molecular FormulaC12H10Cl2N4O4
Molecular Weight345.14 g/mol
Exact Mass344.01
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H10Cl2N4O4/c1-6-11(14)12(18(21)22)16-17(6)5-10(20)15-8-4-7(13)2-3-9(8)19/h2-4,19H,5H2,1H3,(H,15,20)
InChIKeyRRQBGHIZLRUWNH-UHFFFAOYSA-N
XLogP2.75
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 749076) is N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is RRQBGHIZLRUWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O4/c1-6-11(14)12(18(21)22)16-17(6)5-10(20)15-8-4-7(13)2-3-9(8)19/h2-4,19H,5H2,1H3,(H,15,20).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 345.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).