4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one

C14H21ClN4O — CID 114444352

IUPAC4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
SMILESNCC1CCCN(c2c(Cl)cnn(CC3CC3)c2=O)C1
InChIInChI=1S/C14H21ClN4O/c15-12-7-17-19(9-10-3-4-10)14(20)13(12)18-5-1-2-11(6-16)8-18/h7,10-11H,1-6,8-9,16H2
InChIKeyXKGYEHNMLBYLCH-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.48
Rot. Bonds4

About 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one

4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one (PubChem CID 114444352) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
PubChem CID114444352
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
SMILESNCC1CCCN(c2c(Cl)cnn(CC3CC3)c2=O)C1
InChIInChI=1S/C14H21ClN4O/c15-12-7-17-19(9-10-3-4-10)14(20)13(12)18-5-1-2-11(6-16)8-18/h7,10-11H,1-6,8-9,16H2
InChIKeyXKGYEHNMLBYLCH-UHFFFAOYSA-N
XLogP1.48
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The IUPAC name of 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one (CID 114444352) is 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The canonical SMILES for 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one is NCC1CCCN(c2c(Cl)cnn(CC3CC3)c2=O)C1.
What is the InChIKey of 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The InChIKey is XKGYEHNMLBYLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c15-12-7-17-19(9-10-3-4-10)14(20)13(12)18-5-1-2-11(6-16)8-18/h7,10-11H,1-6,8-9,16H2.
What are the key properties of 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one has a molecular weight of 296.80 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)piperidin-1-yl]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one is sourced from PubChem (CID 114444352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).