N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide

C12H19N3O3 — CID 113434978

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cc(C)nnc1C
InChIInChI=1S/C12H19N3O3/c1-4-12(6-16,7-17)13-11(18)10-5-8(2)14-15-9(10)3/h5,16-17H,4,6-7H2,1-3H3,(H,13,18)
InChIKeyBHULFFIVNZRFKS-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.04
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 113434978) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
PubChem CID113434978
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cc(C)nnc1C
InChIInChI=1S/C12H19N3O3/c1-4-12(6-16,7-17)13-11(18)10-5-8(2)14-15-9(10)3/h5,16-17H,4,6-7H2,1-3H3,(H,13,18)
InChIKeyBHULFFIVNZRFKS-UHFFFAOYSA-N
XLogP-0.04
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide (CID 113434978) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide is CCC(CO)(CO)NC(=O)c1cc(C)nnc1C.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is BHULFFIVNZRFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-12(6-16,7-17)13-11(18)10-5-8(2)14-15-9(10)3/h5,16-17H,4,6-7H2,1-3H3,(H,13,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 253.30 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 113434978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).