5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one

C14H23ClN4O — CID 114443693

IUPAC5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(N)C1CCN(c2cnn(C(C)C)c(=O)c2Cl)CC1
InChIInChI=1S/C14H23ClN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-6-4-11(5-7-18)10(3)16/h8-11H,4-7,16H2,1-3H3
InChIKeyYMZCZCTXADHGQP-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.04
Rot. Bonds3

About 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114443693) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114443693
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(N)C1CCN(c2cnn(C(C)C)c(=O)c2Cl)CC1
InChIInChI=1S/C14H23ClN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-6-4-11(5-7-18)10(3)16/h8-11H,4-7,16H2,1-3H3
InChIKeyYMZCZCTXADHGQP-UHFFFAOYSA-N
XLogP2.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114443693) is 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one is CC(N)C1CCN(c2cnn(C(C)C)c(=O)c2Cl)CC1.
What is the InChIKey of 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is YMZCZCTXADHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-6-4-11(5-7-18)10(3)16/h8-11H,4-7,16H2,1-3H3.
What are the key properties of 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 298.82 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminoethyl)piperidin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).