1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid

C15H17N3O5 — CID 19618869

IUPAC1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C(C)C)c1
InChIInChI=1S/C15H17N3O5/c1-9(2)11-4-10(3)5-12(6-11)23-8-17-7-13(18(21)22)14(16-17)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyJWPJCIIRAKXACP-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.96
Rot. Bonds6

About 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 19618869) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID19618869
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C(C)C)c1
InChIInChI=1S/C15H17N3O5/c1-9(2)11-4-10(3)5-12(6-11)23-8-17-7-13(18(21)22)14(16-17)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyJWPJCIIRAKXACP-UHFFFAOYSA-N
XLogP2.96
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.96
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-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
4-chloro-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618768
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid (CID 19618869) is 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is Cc1cc(OCn2cc([N+](=O)[O-])c(C(=O)O)n2)cc(C(C)C)c1.
What is the InChIKey of 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is JWPJCIIRAKXACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9(2)11-4-10(3)5-12(6-11)23-8-17-7-13(18(21)22)14(16-17)15(19)20/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 19618869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).