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

C22H24ClN5O — CID 137412267

IUPAC5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)nn12
InChIInChI=1S/C22H24ClN5O/c23-18-13-21(22(24)29)28-20(18)8-7-19(25-28)16-3-1-15(2-4-16)14-26-9-11-27(12-10-26)17-5-6-17/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,24,29)
InChIKeyMZCKCDMDQWJOCV-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.03
Rot. Bonds5

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

5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412267) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412267
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)nn12
InChIInChI=1S/C22H24ClN5O/c23-18-13-21(22(24)29)28-20(18)8-7-19(25-28)16-3-1-15(2-4-16)14-26-9-11-27(12-10-26)17-5-6-17/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,24,29)
InChIKeyMZCKCDMDQWJOCV-UHFFFAOYSA-N
XLogP3.03
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412268
5-Chloro-2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412270
5-Chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412271
5-Chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412272
5-Chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412273

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412267) is 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)nn12.
What is the InChIKey of 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is MZCKCDMDQWJOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-18-13-21(22(24)29)28-20(18)8-7-19(25-28)16-3-1-15(2-4-16)14-26-9-11-27(12-10-26)17-5-6-17/h1-4,7-8,13,17H,5-6,9-12,14H2,(H2,24,29).
What are the key properties of 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).