2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid

C7H9N3O4 — CID 722518

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyBFNTYPOJGJVSTK-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.49
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid (PubChem CID 722518) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid
PubChem CID722518
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyBFNTYPOJGJVSTK-UHFFFAOYSA-N
XLogP0.49
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
CID 707586
1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid
CID 2057146
(4-Amino-3,5-dimethyl-pyrazol-1-yl)-acetic acid
CID 3159650
Methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
CID 2077906
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 3156566
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
(4-Amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid dihydrochloride hydrate
CID 47000688
2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid dihydrochloride
CID 54594849

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid (CID 722518) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid is Cc1nn(CC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid?
The InChIKey is BFNTYPOJGJVSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid has a molecular weight of 199.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 722518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).