1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid

C8H7N5O5 — CID 107345741

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1noc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C8H7N5O5/c1-4-9-6(18-11-4)3-12-2-5(13(16)17)7(10-12)8(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyCWKMIRQYPMZEND-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.23
Rot. Bonds4

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345741) has the molecular formula C8H7N5O5 and a molecular weight of 253.17 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345741
Molecular FormulaC8H7N5O5
Molecular Weight253.17 g/mol
Exact Mass253.04
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1noc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C8H7N5O5/c1-4-9-6(18-11-4)3-12-2-5(13(16)17)7(10-12)8(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyCWKMIRQYPMZEND-UHFFFAOYSA-N
XLogP0.23
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
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-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 19623178
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345566
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345741) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid is Cc1noc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is CWKMIRQYPMZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O5/c1-4-9-6(18-11-4)3-12-2-5(13(16)17)7(10-12)8(14)15/h2H,3H2,1H3,(H,14,15).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 253.17 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).