1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid

C13H12ClN3O5 — CID 19618862

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C)c1Cl
InChIInChI=1S/C13H12ClN3O5/c1-7-3-9(4-8(2)11(7)14)22-6-16-5-10(17(20)21)12(15-16)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyIZBOZBQMNZBZOJ-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.80
Rot. Bonds5

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 19618862) has the molecular formula C13H12ClN3O5 and a molecular weight of 325.71 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID19618862
Molecular FormulaC13H12ClN3O5
Molecular Weight325.71 g/mol
Exact Mass325.05
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C)c1Cl
InChIInChI=1S/C13H12ClN3O5/c1-7-3-9(4-8(2)11(7)14)22-6-16-5-10(17(20)21)12(15-16)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyIZBOZBQMNZBZOJ-UHFFFAOYSA-N
XLogP2.80
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.80
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

1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-chloro-1-[(4-nitrophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618781
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500422

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (CID 19618862) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is Cc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C)c1Cl.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is IZBOZBQMNZBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O5/c1-7-3-9(4-8(2)11(7)14)22-6-16-5-10(17(20)21)12(15-16)13(18)19/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 325.71 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 19618862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).