1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid

C7H6ClN3O4 — CID 107345734

IUPAC1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
SMILESC=C(Cl)Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C7H6ClN3O4/c1-4(8)2-10-3-5(11(14)15)6(9-10)7(12)13/h3H,1-2H2,(H,12,13)
InChIKeyPCJFSDBHWUXVNT-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.24
Rot. Bonds4

About 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid

1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345734) has the molecular formula C7H6ClN3O4 and a molecular weight of 231.59 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345734
Molecular FormulaC7H6ClN3O4
Molecular Weight231.59 g/mol
Exact Mass231.00
IUPAC Name1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
SMILESC=C(Cl)Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C7H6ClN3O4/c1-4(8)2-10-3-5(11(14)15)6(9-10)7(12)13/h3H,1-2H2,(H,12,13)
InChIKeyPCJFSDBHWUXVNT-UHFFFAOYSA-N
XLogP1.24
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.24
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

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
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid (CID 107345734) is 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid is C=C(Cl)Cn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is PCJFSDBHWUXVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O4/c1-4(8)2-10-3-5(11(14)15)6(9-10)7(12)13/h3H,1-2H2,(H,12,13).
What are the key properties of 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid?
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 231.59 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).