4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one

C16H21ClN4O — CID 164615489

IUPAC4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one
SMILESCN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIInChI=1S/C16H21ClN4O/c1-20(2)10-4-5-12-6-8-13(9-7-12)19-14-11-18-21(3)16(22)15(14)17/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyRORQWFZBNDBULQ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.67
Rot. Bonds6

About 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one

4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one (PubChem CID 164615489) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one
PubChem CID164615489
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one
SMILESCN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIInChI=1S/C16H21ClN4O/c1-20(2)10-4-5-12-6-8-13(9-7-12)19-14-11-18-21(3)16(22)15(14)17/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyRORQWFZBNDBULQ-UHFFFAOYSA-N
XLogP2.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one (CID 164615489) is 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one is CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one?
The InChIKey is RORQWFZBNDBULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-20(2)10-4-5-12-6-8-13(9-7-12)19-14-11-18-21(3)16(22)15(14)17/h6-9,11,19H,4-5,10H2,1-3H3.
What are the key properties of 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one?
4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one has a molecular weight of 320.82 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[3-(dimethylamino)propyl]anilino]-2-methylpyridazin-3-one is sourced from PubChem (CID 164615489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).