4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

C26H25FN6O — CID 135249380

IUPAC4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2F)cn1
InChIInChI=1S/C26H25FN6O/c1-26(2,34)16-32-15-20(13-30-32)21-8-7-19(11-23(21)27)22-14-31-33-10-9-29-24(25(22)33)18-5-3-17(12-28)4-6-18/h5,7-11,13-15,17,34H,3-4,6,16H2,1-2H3
InChIKeyGNBXDNKDHSPONM-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.88
Rot. Bonds5

About 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135249380) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135249380
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2F)cn1
InChIInChI=1S/C26H25FN6O/c1-26(2,34)16-32-15-20(13-30-32)21-8-7-19(11-23(21)27)22-14-31-33-10-9-29-24(25(22)33)18-5-3-17(12-28)4-6-18/h5,7-11,13-15,17,34H,3-4,6,16H2,1-2H3
InChIKeyGNBXDNKDHSPONM-UHFFFAOYSA-N
XLogP4.88
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135249380) is 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is CC(C)(O)Cn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2F)cn1.
What is the InChIKey of 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is GNBXDNKDHSPONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-26(2,34)16-32-15-20(13-30-32)21-8-7-19(11-23(21)27)22-14-31-33-10-9-29-24(25(22)33)18-5-3-17(12-28)4-6-18/h5,7-11,13-15,17,34H,3-4,6,16H2,1-2H3.
What are the key properties of 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 456.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135249380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).