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

C19H17ClN4O2 — CID 137412232

IUPAC5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde
SMILESO=Cc1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nn12
InChIInChI=1S/C19H17ClN4O2/c20-16-11-15(12-25)24-18(16)6-5-17(22-24)13-1-3-14(4-2-13)19(26)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyAJEOUEOTRAVXCP-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.51
Rot. Bonds3

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

5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde (PubChem CID 137412232) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde
PubChem CID137412232
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde
SMILESO=Cc1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nn12
InChIInChI=1S/C19H17ClN4O2/c20-16-11-15(12-25)24-18(16)6-5-17(22-24)13-1-3-14(4-2-13)19(26)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2
InChIKeyAJEOUEOTRAVXCP-UHFFFAOYSA-N
XLogP2.51
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000542
[4-[3-(1-methylbenzimidazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 130331463
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
[4-[3-(1,2-oxazol-3-yl)phenyl]phenyl]-piperazin-1-ylmethanone
CID 151156326
(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
CID 82554254
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde?
The IUPAC name of 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde (CID 137412232) is 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde.
What is the SMILES notation for 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde?
The canonical SMILES for 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde is O=Cc1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nn12.
What is the InChIKey of 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde?
The InChIKey is AJEOUEOTRAVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c20-16-11-15(12-25)24-18(16)6-5-17(22-24)13-1-3-14(4-2-13)19(26)23-9-7-21-8-10-23/h1-6,11-12,21H,7-10H2.
What are the key properties of 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde?
5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde has a molecular weight of 368.82 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carbaldehyde is sourced from PubChem (CID 137412232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).