[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone

C28H24ClN5O3 — CID 44630538

IUPAC[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCOc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(Cl)c4)cc3n2)c1
InChIInChI=1S/C28H24ClN5O3/c1-36-23-7-3-5-20(15-23)24-17-27(32-9-11-33(12-10-32)28(35)21-8-13-37-18-21)34-26(30-24)16-25(31-34)19-4-2-6-22(29)14-19/h2-8,13-18H,9-12H2,1H3
InChIKeyYKIPCRAQHJHAKU-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.28
Rot. Bonds5

About [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone

[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone (PubChem CID 44630538) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
PubChem CID44630538
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESCOc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(Cl)c4)cc3n2)c1
InChIInChI=1S/C28H24ClN5O3/c1-36-23-7-3-5-20(15-23)24-17-27(32-9-11-33(12-10-32)28(35)21-8-13-37-18-21)34-26(30-24)16-25(31-34)19-4-2-6-22(29)14-19/h2-8,13-18H,9-12H2,1H3
InChIKeyYKIPCRAQHJHAKU-UHFFFAOYSA-N
XLogP5.28
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone (CID 44630538) is [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone is COc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(Cl)c4)cc3n2)c1.
What is the InChIKey of [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The InChIKey is YKIPCRAQHJHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-36-23-7-3-5-20(15-23)24-17-27(32-9-11-33(12-10-32)28(35)21-8-13-37-18-21)34-26(30-24)16-25(31-34)19-4-2-6-22(29)14-19/h2-8,13-18H,9-12H2,1H3.
What are the key properties of [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone has a molecular weight of 513.99 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 44630538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).