[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

C21H18N4OS — CID 44590592

IUPAC[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESC/C=C/CNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C21H18N4OS/c1-2-3-10-22-16-7-4-6-15(13-16)18-9-11-23-21-17(14-24-25(18)21)20(26)19-8-5-12-27-19/h2-9,11-14,22H,10H2,1H3/b3-2+
InChIKeyOYWHKYCCBRRFRJ-NSCUHMNNSA-N
MW374.47 g/mol
LogP4.68
Rot. Bonds6

About [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 44590592) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
PubChem CID44590592
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESC/C=C/CNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C21H18N4OS/c1-2-3-10-22-16-7-4-6-15(13-16)18-9-11-23-21-17(14-24-25(18)21)20(26)19-8-5-12-27-19/h2-9,11-14,22H,10H2,1H3/b3-2+
InChIKeyOYWHKYCCBRRFRJ-NSCUHMNNSA-N
XLogP4.68
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (CID 44590592) is [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is C/C=C/CNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is OYWHKYCCBRRFRJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-2-3-10-22-16-7-4-6-15(13-16)18-9-11-23-21-17(14-24-25(18)21)20(26)19-8-5-12-27-19/h2-9,11-14,22H,10H2,1H3/b3-2+.
What are the key properties of [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
[7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 374.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[[(E)-but-2-enyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 44590592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).