1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid

C8H10ClN3O4 — CID 19619920

IUPAC1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid
SMILESCCCCn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H10ClN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14)
InChIKeyRZSFKOUJDGDNIA-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.94
Rot. Bonds5

About 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid

1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619920) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid
PubChem CID19619920
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid
SMILESCCCCn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H10ClN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14)
InChIKeyRZSFKOUJDGDNIA-UHFFFAOYSA-N
XLogP1.94
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid (CID 19619920) is 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid is CCCCn1nc([N+](=O)[O-])c(Cl)c1C(=O)O.
What is the InChIKey of 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid?
The InChIKey is RZSFKOUJDGDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14).
What are the key properties of 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid?
1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid has a molecular weight of 247.64 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloro-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).