[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

C24H22N8OS — CID 11626945

IUPAC[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1cnn2c(-c3cccc(-c4nnn(CCN5CCCC5)n4)c3)ccnc12
InChIInChI=1S/C24H22N8OS/c33-22(21-7-4-14-34-21)19-16-26-32-20(8-9-25-24(19)32)17-5-3-6-18(15-17)23-27-29-31(28-23)13-12-30-10-1-2-11-30/h3-9,14-16H,1-2,10-13H2
InChIKeyFSOAYVOOVMRUFG-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.44
Rot. Bonds7

About [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 11626945) has the molecular formula C24H22N8OS and a molecular weight of 470.56 g/mol. Its IUPAC name is [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
PubChem CID11626945
Molecular FormulaC24H22N8OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1cnn2c(-c3cccc(-c4nnn(CCN5CCCC5)n4)c3)ccnc12
InChIInChI=1S/C24H22N8OS/c33-22(21-7-4-14-34-21)19-16-26-32-20(8-9-25-24(19)32)17-5-3-6-18(15-17)23-27-29-31(28-23)13-12-30-10-1-2-11-30/h3-9,14-16H,1-2,10-13H2
InChIKeyFSOAYVOOVMRUFG-UHFFFAOYSA-N
XLogP3.44
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (CID 11626945) is [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1cnn2c(-c3cccc(-c4nnn(CCN5CCCC5)n4)c3)ccnc12.
What is the InChIKey of [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is FSOAYVOOVMRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8OS/c33-22(21-7-4-14-34-21)19-16-26-32-20(8-9-25-24(19)32)17-5-3-6-18(15-17)23-27-29-31(28-23)13-12-30-10-1-2-11-30/h3-9,14-16H,1-2,10-13H2.
What are the key properties of [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 470.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 11626945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).