1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid

C10H16N4O4 — CID 107345739

IUPAC1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
SMILESCCN(CC)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-3-12(4-2)5-6-13-7-8(14(17)18)9(11-13)10(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOBOWAENMIJKJQR-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.83
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid

1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345739) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345739
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
SMILESCCN(CC)CCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-3-12(4-2)5-6-13-7-8(14(17)18)9(11-13)10(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOBOWAENMIJKJQR-UHFFFAOYSA-N
XLogP0.83
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-[2-(dimethylamino)ethyl]-4-nitropyrazole-3-carbonyl chloride
CID 155673601
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid (CID 107345739) is 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid is CCN(CC)CCn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is OBOWAENMIJKJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-12(4-2)5-6-13-7-8(14(17)18)9(11-13)10(15)16/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid?
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).