2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid

C12H12N4O4 — CID 103186054

IUPAC2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cnc(Cn2nccc2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-5-13-9(8(2)11(7)16(19)20)6-15-10(12(17)18)3-4-14-15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyUCIKNQSZEYKDJT-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.55
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 103186054) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
PubChem CID103186054
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cnc(Cn2nccc2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-5-13-9(8(2)11(7)16(19)20)6-15-10(12(17)18)3-4-14-15/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyUCIKNQSZEYKDJT-UHFFFAOYSA-N
XLogP1.55
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.55
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

2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
CID 103182081
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 103186194
[4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]morpholin-2-yl]methanol
CID 103182805
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 103186488
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
CID 103185169
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
CID 103185493
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid (CID 103186054) is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid is Cc1cnc(Cn2nccc2C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is UCIKNQSZEYKDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-5-13-9(8(2)11(7)16(19)20)6-15-10(12(17)18)3-4-14-15/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid?
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 103186054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).