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IQJWRJUUOBHWGG-UHFFFAOYSA-N

C22H19F4N5O3 — CID 118062361

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3-fluorophenyl)-5-N-[3-methoxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCOc1cc(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O3/c1-34-17-10-14(5-6-15(17)22(24,25)26)28-21(33)30-7-8-31-16(11-30)18(20(27)32)19(29-31)12-3-2-4-13(23)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,27,32)(H,28,33)
InChIKeyIQJWRJUUOBHWGG-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.86
Rot. Bonds4

About IQJWRJUUOBHWGG-UHFFFAOYSA-N

IQJWRJUUOBHWGG-UHFFFAOYSA-N (PubChem CID 118062361) has the molecular formula C22H19F4N5O3 and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-N-[3-methoxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound NameIQJWRJUUOBHWGG-UHFFFAOYSA-N
PubChem CID118062361
Molecular FormulaC22H19F4N5O3
Molecular Weight477.42 g/mol
Exact Mass477.14
IUPAC Name2-(3-fluorophenyl)-5-N-[3-methoxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCOc1cc(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O3/c1-34-17-10-14(5-6-15(17)22(24,25)26)28-21(33)30-7-8-31-16(11-30)18(20(27)32)19(29-31)12-3-2-4-13(23)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,27,32)(H,28,33)
InChIKeyIQJWRJUUOBHWGG-UHFFFAOYSA-N
XLogP3.86
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of IQJWRJUUOBHWGG-UHFFFAOYSA-N?
The IUPAC name of IQJWRJUUOBHWGG-UHFFFAOYSA-N (CID 118062361) is 2-(3-fluorophenyl)-5-N-[3-methoxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for IQJWRJUUOBHWGG-UHFFFAOYSA-N?
The canonical SMILES for IQJWRJUUOBHWGG-UHFFFAOYSA-N is COc1cc(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)ccc1C(F)(F)F.
What is the InChIKey of IQJWRJUUOBHWGG-UHFFFAOYSA-N?
The InChIKey is IQJWRJUUOBHWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3/c1-34-17-10-14(5-6-15(17)22(24,25)26)28-21(33)30-7-8-31-16(11-30)18(20(27)32)19(29-31)12-3-2-4-13(23)9-12/h2-6,9-10H,7-8,11H2,1H3,(H2,27,32)(H,28,33).
What are the key properties of IQJWRJUUOBHWGG-UHFFFAOYSA-N?
IQJWRJUUOBHWGG-UHFFFAOYSA-N has a molecular weight of 477.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for IQJWRJUUOBHWGG-UHFFFAOYSA-N is sourced from PubChem (CID 118062361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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