N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide

C17H27N3O2 — CID 95628579

IUPACN-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(C)(C)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)14(11-12-7-5-4-6-8-12)18-16(22)13-9-10-15(21)20-19-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyKYROIHGHCKOLML-AWEZNQCLSA-N
MW305.42 g/mol
LogP2.88
Rot. Bonds4

About N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 95628579) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID95628579
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(C)(C)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)14(11-12-7-5-4-6-8-12)18-16(22)13-9-10-15(21)20-19-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyKYROIHGHCKOLML-AWEZNQCLSA-N
XLogP2.88
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 95628579) is N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide is CC(C)(C)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is KYROIHGHCKOLML-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)14(11-12-7-5-4-6-8-12)18-16(22)13-9-10-15(21)20-19-13/h9-10,12,14H,4-8,11H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclohexyl-3,3-dimethylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 95628579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).