1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol

C20H14F2N6O — CID 155780099

IUPAC1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
SMILESOc1cnn(-c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)c1
InChIInChI=1S/C20H14F2N6O/c21-16-4-11(5-17(18(16)22)28-10-13(29)9-27-28)14-6-15(14)12-7-25-20(26-8-12)19-23-2-1-3-24-19/h1-5,7-10,14-15,29H,6H2/t14-,15-/m0/s1
InChIKeyNWDZSIWOPONGLQ-GJZGRUSLSA-N
MW392.37 g/mol
LogP3.37
Rot. Bonds4

About 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol

1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol (PubChem CID 155780099) has the molecular formula C20H14F2N6O and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol.

Molecular Properties

Compound Name1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
PubChem CID155780099
Molecular FormulaC20H14F2N6O
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
SMILESOc1cnn(-c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)c1
InChIInChI=1S/C20H14F2N6O/c21-16-4-11(5-17(18(16)22)28-10-13(29)9-27-28)14-6-15(14)12-7-25-20(26-8-12)19-23-2-1-3-24-19/h1-5,7-10,14-15,29H,6H2/t14-,15-/m0/s1
InChIKeyNWDZSIWOPONGLQ-GJZGRUSLSA-N
XLogP3.37
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol?
The IUPAC name of 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol (CID 155780099) is 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol.
What is the SMILES notation for 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol?
The canonical SMILES for 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol is Oc1cnn(-c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)c1.
What is the InChIKey of 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol?
The InChIKey is NWDZSIWOPONGLQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H14F2N6O/c21-16-4-11(5-17(18(16)22)28-10-13(29)9-27-28)14-6-15(14)12-7-25-20(26-8-12)19-23-2-1-3-24-19/h1-5,7-10,14-15,29H,6H2/t14-,15-/m0/s1.
What are the key properties of 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol?
1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol has a molecular weight of 392.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol is sourced from PubChem (CID 155780099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).