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

C23H22ClN5O3 — CID 137412271

IUPAC5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3)nn12
InChIInChI=1S/C23H22ClN5O3/c24-17-13-20(21(25)30)29-19(17)8-7-18(26-29)14-1-3-15(4-2-14)22(31)27-9-11-28(12-10-27)23(32)16-5-6-16/h1-4,7-8,13,16H,5-6,9-12H2,(H2,25,30)
InChIKeyWCRCQGGPLLIBNJ-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.45
Rot. Bonds4

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

5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412271) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412271
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3)nn12
InChIInChI=1S/C23H22ClN5O3/c24-17-13-20(21(25)30)29-19(17)8-7-18(26-29)14-1-3-15(4-2-14)22(31)27-9-11-28(12-10-27)23(32)16-5-6-16/h1-4,7-8,13,16H,5-6,9-12H2,(H2,25,30)
InChIKeyWCRCQGGPLLIBNJ-UHFFFAOYSA-N
XLogP2.45
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide with MolForge

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Related Compounds

1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]piperazin-2-one
CID 51347812
N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 15984121
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-(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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412271) is 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3)nn12.
What is the InChIKey of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is WCRCQGGPLLIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-17-13-20(21(25)30)29-19(17)8-7-18(26-29)14-1-3-15(4-2-14)22(31)27-9-11-28(12-10-27)23(32)16-5-6-16/h1-4,7-8,13,16H,5-6,9-12H2,(H2,25,30).
What are the key properties of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 2.45, 4 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-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).