4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid

C8H11N3O4 — CID 4138565

IUPAC4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)O
InChIInChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyVYLGYJSYRJTZMP-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.96
Rot. Bonds5

About 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid

4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid (PubChem CID 4138565) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
PubChem CID4138565
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)O
InChIInChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyVYLGYJSYRJTZMP-UHFFFAOYSA-N
XLogP0.96
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.96
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

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 776524
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
ethyl (5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771926
2-(3-Nitro-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 45602074
3-(5-Nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602075
3-(3-Nitro-5-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602076
2-(3-Nitro-5-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602077
(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 51698637
(2R)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 51698639
Ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate
CID 132586258
4,4,4-Trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
CID 132586273
1-(5-Methyl-3-nitro-1H-pyrazol-1-yl)propan-2-one
CID 902914

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid (CID 4138565) is 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid is Cc1cc([N+](=O)[O-])nn1CCCC(=O)O.
What is the InChIKey of 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The InChIKey is VYLGYJSYRJTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid?
4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 4138565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).