[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C24H22ClN5O2 — CID 135300376

IUPAC[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(-c3ccnc(Cl)c3)n3nc(C(=O)N4CCCCC4)cc3n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-32-18-7-5-16(6-8-18)19-14-21(17-9-10-26-22(25)13-17)30-23(27-19)15-20(28-30)24(31)29-11-3-2-4-12-29/h5-10,13-15H,2-4,11-12H2,1H3
InChIKeyZBBGSDVUHYIHAB-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.75
Rot. Bonds4

About [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 135300376) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID135300376
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(-c3ccnc(Cl)c3)n3nc(C(=O)N4CCCCC4)cc3n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-32-18-7-5-16(6-8-18)19-14-21(17-9-10-26-22(25)13-17)30-23(27-19)15-20(28-30)24(31)29-11-3-2-4-12-29/h5-10,13-15H,2-4,11-12H2,1H3
InChIKeyZBBGSDVUHYIHAB-UHFFFAOYSA-N
XLogP4.75
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 135300376) is [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is COc1ccc(-c2cc(-c3ccnc(Cl)c3)n3nc(C(=O)N4CCCCC4)cc3n2)cc1.
What is the InChIKey of [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ZBBGSDVUHYIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-32-18-7-5-16(6-8-18)19-14-21(17-9-10-26-22(25)13-17)30-23(27-19)15-20(28-30)24(31)29-11-3-2-4-12-29/h5-10,13-15H,2-4,11-12H2,1H3.
What are the key properties of [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 447.93 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 135300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).