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

C16H15ClN4O — CID 137412268

IUPAC5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIInChI=1S/C16H15ClN4O/c1-19-9-10-2-4-11(5-3-10)13-6-7-14-12(17)8-15(16(18)22)21(14)20-13/h2-8,19H,9H2,1H3,(H2,18,22)
InChIKeyQKOIUSOQBDODLC-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.47
Rot. Bonds4

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

5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412268) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412268
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
InChIInChI=1S/C16H15ClN4O/c1-19-9-10-2-4-11(5-3-10)13-6-7-14-12(17)8-15(16(18)22)21(14)20-13/h2-8,19H,9H2,1H3,(H2,18,22)
InChIKeyQKOIUSOQBDODLC-UHFFFAOYSA-N
XLogP2.47
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6-dihydro-4H-pyrazolo[3,4-c]pyridin-7-one
CID 42617975
N-[2-(4-chlorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 16194125
N-[2-(2-chlorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 16024956
5-Chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412225
5-Chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412237
5-Chloro-2-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412252
5-Chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412261
5-Chloro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412263
5-Chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412264
5-Chloro-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412266
5-Chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412267
5-Chloro-2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412270

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412268) is 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1.
What is the InChIKey of 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is QKOIUSOQBDODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-19-9-10-2-4-11(5-3-10)13-6-7-14-12(17)8-15(16(18)22)21(14)20-13/h2-8,19H,9H2,1H3,(H2,18,22).
What are the key properties of 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 314.78 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).