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

C27H21ClFN5O2 — CID 44623839

IUPAC[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C27H21ClFN5O2/c28-21-5-1-3-18(13-21)24-15-25-30-23(19-4-2-6-22(29)14-19)16-26(34(25)31-24)32-8-10-33(11-9-32)27(35)20-7-12-36-17-20/h1-7,12-17H,8-11H2
InChIKeyZTECVLLHVJLJTR-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.41
Rot. Bonds4

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

[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone (PubChem CID 44623839) has the molecular formula C27H21ClFN5O2 and a molecular weight of 501.95 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
PubChem CID44623839
Molecular FormulaC27H21ClFN5O2
Molecular Weight501.95 g/mol
Exact Mass501.14
IUPAC Name[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C27H21ClFN5O2/c28-21-5-1-3-18(13-21)24-15-25-30-23(19-4-2-6-22(29)14-19)16-26(34(25)31-24)32-8-10-33(11-9-32)27(35)20-7-12-36-17-20/h1-7,12-17H,8-11H2
InChIKeyZTECVLLHVJLJTR-UHFFFAOYSA-N
XLogP5.41
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone (CID 44623839) is [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)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-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4cccc(Cl)c4)nn23)CC1.
What is the InChIKey of [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
The InChIKey is ZTECVLLHVJLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O2/c28-21-5-1-3-18(13-21)24-15-25-30-23(19-4-2-6-22(29)14-19)16-26(34(25)31-24)32-8-10-33(11-9-32)27(35)20-7-12-36-17-20/h1-7,12-17H,8-11H2.
What are the key properties of [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone?
[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone has a molecular weight of 501.95 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 44623839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).