4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide

C21H29ClN4O2 — CID 172746090

IUPAC4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(CNc2cnn(CCC)c(=O)c2Cl)cc1
InChIInChI=1S/C21H29ClN4O2/c1-4-11-25(12-5-2)20(27)17-9-7-16(8-10-17)14-23-18-15-24-26(13-6-3)21(28)19(18)22/h7-10,15,23H,4-6,11-14H2,1-3H3
InChIKeyJSXZKJVUCYTEHM-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.18
Rot. Bonds10

About 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide

4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide (PubChem CID 172746090) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide
PubChem CID172746090
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(CNc2cnn(CCC)c(=O)c2Cl)cc1
InChIInChI=1S/C21H29ClN4O2/c1-4-11-25(12-5-2)20(27)17-9-7-16(8-10-17)14-23-18-15-24-26(13-6-3)21(28)19(18)22/h7-10,15,23H,4-6,11-14H2,1-3H3
InChIKeyJSXZKJVUCYTEHM-UHFFFAOYSA-N
XLogP4.18
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide?
The IUPAC name of 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide (CID 172746090) is 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(CNc2cnn(CCC)c(=O)c2Cl)cc1.
What is the InChIKey of 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide?
The InChIKey is JSXZKJVUCYTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-4-11-25(12-5-2)20(27)17-9-7-16(8-10-17)14-23-18-15-24-26(13-6-3)21(28)19(18)22/h7-10,15,23H,4-6,11-14H2,1-3H3.
What are the key properties of 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide?
4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide has a molecular weight of 404.94 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]methyl]-N,N-dipropylbenzamide is sourced from PubChem (CID 172746090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).