N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide

C13H12ClN3O3 — CID 39258579

IUPACN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC[C@@H](O)c1cccc(Cl)c1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H12ClN3O3/c14-9-3-1-2-8(6-9)11(18)7-15-13(20)10-4-5-12(19)17-16-10/h1-6,11,18H,7H2,(H,15,20)(H,17,19)/t11-/m1/s1
InChIKeyOFSRUXXCCCVQSB-LLVKDONJSA-N
MW293.71 g/mol
LogP0.89
Rot. Bonds4

About N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 39258579) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID39258579
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NC[C@@H](O)c1cccc(Cl)c1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H12ClN3O3/c14-9-3-1-2-8(6-9)11(18)7-15-13(20)10-4-5-12(19)17-16-10/h1-6,11,18H,7H2,(H,15,20)(H,17,19)/t11-/m1/s1
InChIKeyOFSRUXXCCCVQSB-LLVKDONJSA-N
XLogP0.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 39258579) is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NC[C@@H](O)c1cccc(Cl)c1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is OFSRUXXCCCVQSB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-9-3-1-2-8(6-9)11(18)7-15-13(20)10-4-5-12(19)17-16-10/h1-6,11,18H,7H2,(H,15,20)(H,17,19)/t11-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 293.71 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 39258579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).