5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C19H21ClN4O — CID 137412261

IUPAC5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCCN(CC)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIInChI=1S/C19H21ClN4O/c1-3-23(4-2)12-13-5-7-14(8-6-13)16-9-10-17-15(20)11-18(19(21)25)24(17)22-16/h5-11H,3-4,12H2,1-2H3,(H2,21,25)
InChIKeyKIYNJNGEZBKLLJ-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.60
Rot. Bonds6

About 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412261) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412261
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCCN(CC)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIInChI=1S/C19H21ClN4O/c1-3-23(4-2)12-13-5-7-14(8-6-13)16-9-10-17-15(20)11-18(19(21)25)24(17)22-16/h5-11H,3-4,12H2,1-2H3,(H2,21,25)
InChIKeyKIYNJNGEZBKLLJ-UHFFFAOYSA-N
XLogP3.60
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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5-Chloro-2-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412261) is 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CCN(CC)Cc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1.
What is the InChIKey of 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is KIYNJNGEZBKLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-3-23(4-2)12-13-5-7-14(8-6-13)16-9-10-17-15(20)11-18(19(21)25)24(17)22-16/h5-11H,3-4,12H2,1-2H3,(H2,21,25).
What are the key properties of 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).