(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid

C22H17FN4O2 — CID 126474546

IUPAC(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)c1
InChIInChI=1S/C22H17FN4O2/c23-18-7-4-16(5-8-18)13-25-20-10-11-24-22-19(14-26-27(20)22)17-3-1-2-15(12-17)6-9-21(28)29/h1-12,14,25H,13H2,(H,28,29)/b9-6+
InChIKeyQJYZYWUUBPULJK-RMKNXTFCSA-N
MW388.40 g/mol
LogP4.25
Rot. Bonds6

About (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid (PubChem CID 126474546) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
PubChem CID126474546
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)c1
InChIInChI=1S/C22H17FN4O2/c23-18-7-4-16(5-8-18)13-25-20-10-11-24-22-19(14-26-27(20)22)17-3-1-2-15(12-17)6-9-21(28)29/h1-12,14,25H,13H2,(H,28,29)/b9-6+
InChIKeyQJYZYWUUBPULJK-RMKNXTFCSA-N
XLogP4.25
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid (CID 126474546) is (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnn3c(NCc4ccc(F)cc4)ccnc23)c1.
What is the InChIKey of (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is QJYZYWUUBPULJK-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-18-7-4-16(5-8-18)13-25-20-10-11-24-22-19(14-26-27(20)22)17-3-1-2-15(12-17)6-9-21(28)29/h1-12,14,25H,13H2,(H,28,29)/b9-6+.
What are the key properties of (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 388.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126474546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).