2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide

C14H20ClN3O2 — CID 175657445

IUPAC2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](Cn1nc(C2CC2)ccc1=O)NC(=O)CCl
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(16-13(19)7-15)8-18-14(20)6-5-11(17-18)10-3-4-10/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyBAVNQLRZJJGRHM-GFCCVEGCSA-N
MW297.79 g/mol
LogP1.50
Rot. Bonds6

About 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide

2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide (PubChem CID 175657445) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide
PubChem CID175657445
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](Cn1nc(C2CC2)ccc1=O)NC(=O)CCl
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(16-13(19)7-15)8-18-14(20)6-5-11(17-18)10-3-4-10/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyBAVNQLRZJJGRHM-GFCCVEGCSA-N
XLogP1.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]cyclopropanecarboxamide
CID 16671501
N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 16671504
N-[(2R)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]cyclopropanecarboxamide
CID 16671781
N-[(2R)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 16672369
2-[(2S)-2-amino-3-methylbutyl]-6-cyclopropylpyridazin-3-one
CID 25802815
2-[(2R)-2-amino-3-methylbutyl]-6-cyclopropylpyridazin-3-one
CID 25802979
N-(2-aminoethyl)-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
CID 69230949
N-(2-aminopropyl)-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
CID 69247837
N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
CID 69249528
6-[1-(3-Methylbutylamino)propyl]-2-propylpyridazin-3-one
CID 156423812
N-(1-cyclopropylethyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 45769126
1-butyl-N-(1-cyclopropylethyl)-6-oxopyridazine-3-carboxamide
CID 47117095

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide (CID 175657445) is 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](Cn1nc(C2CC2)ccc1=O)NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide?
The InChIKey is BAVNQLRZJJGRHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9(2)12(16-13(19)7-15)8-18-14(20)6-5-11(17-18)10-3-4-10/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,19)/t12-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide?
2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide has a molecular weight of 297.79 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(3-cyclopropyl-6-oxopyridazin-1-yl)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 175657445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).