4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one

C13H20ClN3O — CID 19245584

IUPAC4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC1CCCN(c2cnn(C(C)C)c(=O)c2Cl)C1
InChIInChI=1S/C13H20ClN3O/c1-9(2)17-13(18)12(14)11(7-15-17)16-6-4-5-10(3)8-16/h7,9-10H,4-6,8H2,1-3H3
InChIKeyNUMQMATWQVZFMT-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.71
Rot. Bonds2

About 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one

4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one (PubChem CID 19245584) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one
PubChem CID19245584
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC1CCCN(c2cnn(C(C)C)c(=O)c2Cl)C1
InChIInChI=1S/C13H20ClN3O/c1-9(2)17-13(18)12(14)11(7-15-17)16-6-4-5-10(3)8-16/h7,9-10H,4-6,8H2,1-3H3
InChIKeyNUMQMATWQVZFMT-UHFFFAOYSA-N
XLogP2.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one (CID 19245584) is 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one is CC1CCCN(c2cnn(C(C)C)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is NUMQMATWQVZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9(2)17-13(18)12(14)11(7-15-17)16-6-4-5-10(3)8-16/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one?
4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 269.78 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-methylpiperidin-1-yl)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 19245584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).