2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid

C7H7N3O6 — CID 67556897

IUPAC2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
SMILESCc1[nH]nc(C(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6/c1-2-5(10(15)16)4(9-8-2)3(6(11)12)7(13)14/h3H,1H3,(H,8,9)(H,11,12)(H,13,14)
InChIKeyVAVZRZZEQZCKDZ-UHFFFAOYSA-N
MW229.15 g/mol
LogP-0.12
Rot. Bonds4

About 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid

2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid (PubChem CID 67556897) has the molecular formula C7H7N3O6 and a molecular weight of 229.15 g/mol. Its IUPAC name is 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
PubChem CID67556897
Molecular FormulaC7H7N3O6
Molecular Weight229.15 g/mol
Exact Mass229.03
IUPAC Name2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
SMILESCc1[nH]nc(C(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6/c1-2-5(10(15)16)4(9-8-2)3(6(11)12)7(13)14/h3H,1H3,(H,8,9)(H,11,12)(H,13,14)
InChIKeyVAVZRZZEQZCKDZ-UHFFFAOYSA-N
XLogP-0.12
TPSA146.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256
2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
CID 11885585
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
CID 7147584
1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 4079917
N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
CID 4652527
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
CID 14847074
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60615257

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid?
The IUPAC name of 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid (CID 67556897) is 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid.
What is the SMILES notation for 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid?
The canonical SMILES for 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid is Cc1[nH]nc(C(C(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid?
The InChIKey is VAVZRZZEQZCKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6/c1-2-5(10(15)16)4(9-8-2)3(6(11)12)7(13)14/h3H,1H3,(H,8,9)(H,11,12)(H,13,14).
What are the key properties of 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid?
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid has a molecular weight of 229.15 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid is sourced from PubChem (CID 67556897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).