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

C25H23ClN8O3 — CID 160888360

IUPAC5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2ccc(Cl)nc12.O=Cc1cnn2ccc(Nc3cccc(CN4CCOCC4)c3)nc12
InChIInChI=1S/C18H19N5O2.C7H4ClN3O/c24-13-15-11-19-23-5-4-17(21-18(15)23)20-16-3-1-2-14(10-16)12-22-6-8-25-9-7-22;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-5,10-11,13H,6-9,12H2,(H,20,21);1-4H
InChIKeySNXZJJGBFGBJNX-UHFFFAOYSA-N
MW518.97 g/mol
LogP3.31
Rot. Bonds6

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

5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 160888360) has the molecular formula C25H23ClN8O3 and a molecular weight of 518.97 g/mol. Its IUPAC name is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID160888360
Molecular FormulaC25H23ClN8O3
Molecular Weight518.97 g/mol
Exact Mass518.16
IUPAC Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2ccc(Cl)nc12.O=Cc1cnn2ccc(Nc3cccc(CN4CCOCC4)c3)nc12
InChIInChI=1S/C18H19N5O2.C7H4ClN3O/c24-13-15-11-19-23-5-4-17(21-18(15)23)20-16-3-1-2-14(10-16)12-22-6-8-25-9-7-22;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-5,10-11,13H,6-9,12H2,(H,20,21);1-4H
InChIKeySNXZJJGBFGBJNX-UHFFFAOYSA-N
XLogP3.31
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 53.31
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

5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 162212911
4-[[4-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]methyl]morpholine
CID 151938074
N-(3-chlorophenyl)-3-[(3-methylimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 141284055
5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine
CID 22727949
[3-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 59662425
(5Z)-5-[[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-4-methylideneimidazolidin-2-one
CID 71248313
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
(4E)-5-methylidene-4-[[5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidin-2-one
CID 160731850
2-(4-bromopyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]propanamide
CID 19537582
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740

Frequently Asked Questions

What is the IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 160888360) is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1cnn2ccc(Cl)nc12.O=Cc1cnn2ccc(Nc3cccc(CN4CCOCC4)c3)nc12.
What is the InChIKey of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is SNXZJJGBFGBJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C7H4ClN3O/c24-13-15-11-19-23-5-4-17(21-18(15)23)20-16-3-1-2-14(10-16)12-22-6-8-25-9-7-22;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-5,10-11,13H,6-9,12H2,(H,20,21);1-4H.
What are the key properties of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 518.97 g/mol, XLogP of 3.31, 6 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-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 160888360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).