1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid

C16H15ClN4O5 — CID 122051215

IUPAC1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)C1
InChIInChI=1S/C16H15ClN4O5/c17-14-13(19-7-1-2-10(9-19)16(23)24)8-18-20(15(14)22)11-3-5-12(6-4-11)21(25)26/h3-6,8,10H,1-2,7,9H2,(H,23,24)
InChIKeyGJOCPNJWSJGUAK-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.10
Rot. Bonds4

About 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid

1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid (PubChem CID 122051215) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
PubChem CID122051215
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)C1
InChIInChI=1S/C16H15ClN4O5/c17-14-13(19-7-1-2-10(9-19)16(23)24)8-18-20(15(14)22)11-3-5-12(6-4-11)21(25)26/h3-6,8,10H,1-2,7,9H2,(H,23,24)
InChIKeyGJOCPNJWSJGUAK-UHFFFAOYSA-N
XLogP2.10
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 133283365
4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133411898
4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133330827
4-chloro-5-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133395840
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283944
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 133476465
4-chloro-5-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133365071
(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
CID 100618626
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid (CID 122051215) is 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)C1.
What is the InChIKey of 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is GJOCPNJWSJGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c17-14-13(19-7-1-2-10(9-19)16(23)24)8-18-20(15(14)22)11-3-5-12(6-4-11)21(25)26/h3-6,8,10H,1-2,7,9H2,(H,23,24).
What are the key properties of 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid?
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 378.77 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).