N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide

C12H19N3O3 — CID 113258899

IUPACN-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCC(O)C(C)C)c1C
InChIInChI=1S/C12H19N3O3/c1-6(2)9(16)5-13-11(17)10-7(3)8(4)14-15-12(10)18/h6,9,16H,5H2,1-4H3,(H,13,17)(H,15,18)
InChIKeyXGDPXRFQOBDCKU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.13
Rot. Bonds4

About N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide

N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide (PubChem CID 113258899) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
PubChem CID113258899
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCC(O)C(C)C)c1C
InChIInChI=1S/C12H19N3O3/c1-6(2)9(16)5-13-11(17)10-7(3)8(4)14-15-12(10)18/h6,9,16H,5H2,1-4H3,(H,13,17)(H,15,18)
InChIKeyXGDPXRFQOBDCKU-UHFFFAOYSA-N
XLogP0.13
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The IUPAC name of N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide (CID 113258899) is N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide is Cc1n[nH]c(=O)c(C(=O)NCC(O)C(C)C)c1C.
What is the InChIKey of N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The InChIKey is XGDPXRFQOBDCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6(2)9(16)5-13-11(17)10-7(3)8(4)14-15-12(10)18/h6,9,16H,5H2,1-4H3,(H,13,17)(H,15,18).
What are the key properties of N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methylbutyl)-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 113258899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).