1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid

C10H14N4O5 — CID 107345751

IUPAC1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
SMILESCCCCNC(=O)Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H14N4O5/c1-2-3-4-11-8(15)6-13-5-7(14(18)19)9(12-13)10(16)17/h5H,2-4,6H2,1H3,(H,11,15)(H,16,17)
InChIKeyAESVSWNMMDFHNO-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.41
Rot. Bonds7

About 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid

1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345751) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345751
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
SMILESCCCCNC(=O)Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H14N4O5/c1-2-3-4-11-8(15)6-13-5-7(14(18)19)9(12-13)10(16)17/h5H,2-4,6H2,1H3,(H,11,15)(H,16,17)
InChIKeyAESVSWNMMDFHNO-UHFFFAOYSA-N
XLogP0.41
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-(3-aminopropyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19621086
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345403
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid (CID 107345751) is 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid is CCCCNC(=O)Cn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is AESVSWNMMDFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-2-3-4-11-8(15)6-13-5-7(14(18)19)9(12-13)10(16)17/h5H,2-4,6H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).