5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C25H24ClN9O2 — CID 162212911

IUPAC5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCN1CCN(c2cccc(Nc3ccn4ncc(C=O)c4n3)c2)CC1.O=Cc1cnn2ccc(Cl)nc12
InChIInChI=1S/C18H20N6O.C7H4ClN3O/c1-22-7-9-23(10-8-22)16-4-2-3-15(11-16)20-17-5-6-24-18(21-17)14(13-25)12-19-24;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h2-6,11-13H,7-10H2,1H3,(H,20,21);1-4H
InChIKeyZTBYMAIFNPELGC-UHFFFAOYSA-N
MW517.98 g/mol
LogP3.23
Rot. Bonds5

About 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 162212911) has the molecular formula C25H24ClN9O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID162212911
Molecular FormulaC25H24ClN9O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCN1CCN(c2cccc(Nc3ccn4ncc(C=O)c4n3)c2)CC1.O=Cc1cnn2ccc(Cl)nc12
InChIInChI=1S/C18H20N6O.C7H4ClN3O/c1-22-7-9-23(10-8-22)16-4-2-3-15(11-16)20-17-5-6-24-18(21-17)14(13-25)12-19-24;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h2-6,11-13H,7-10H2,1H3,(H,20,21);1-4H
InChIKeyZTBYMAIFNPELGC-UHFFFAOYSA-N
XLogP3.23
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-methylidene-4-[[5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidin-2-one
CID 160731850
N-(3-chlorophenyl)-3-[(3-methylimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 141284055
(5Z)-4-methylidene-5-[[5-[3-(2-methylimidazol-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1,3-thiazolidin-2-one
CID 71248308
5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 134386283
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 59635518
3-(3,5-dichlorophenyl)-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628739
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256
N-methyl-N-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
CID 70826743

Frequently Asked Questions

What is the IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 162212911) is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CN1CCN(c2cccc(Nc3ccn4ncc(C=O)c4n3)c2)CC1.O=Cc1cnn2ccc(Cl)nc12.
What is the InChIKey of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is ZTBYMAIFNPELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.C7H4ClN3O/c1-22-7-9-23(10-8-22)16-4-2-3-15(11-16)20-17-5-6-24-18(21-17)14(13-25)12-19-24;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h2-6,11-13H,7-10H2,1H3,(H,20,21);1-4H.
What are the key properties of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 517.98 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 162212911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).