4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

C26H21FN4O — CID 135249311

IUPAC4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(OCc5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C26H21FN4O/c27-23-14-21(10-11-24(23)32-17-19-4-2-1-3-5-19)22-16-30-31-13-12-29-25(26(22)31)20-8-6-18(15-28)7-9-20/h1-5,8,10-14,16,18H,6-7,9,17H2
InChIKeyZHAXINKOOBIGNS-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.82
Rot. Bonds5

About 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135249311) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135249311
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(OCc5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C26H21FN4O/c27-23-14-21(10-11-24(23)32-17-19-4-2-1-3-5-19)22-16-30-31-13-12-29-25(26(22)31)20-8-6-18(15-28)7-9-20/h1-5,8,10-14,16,18H,6-7,9,17H2
InChIKeyZHAXINKOOBIGNS-UHFFFAOYSA-N
XLogP5.82
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135249311) is 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is N#CC1CC=C(c2nccn3ncc(-c4ccc(OCc5ccccc5)c(F)c4)c23)CC1.
What is the InChIKey of 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is ZHAXINKOOBIGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c27-23-14-21(10-11-24(23)32-17-19-4-2-1-3-5-19)22-16-30-31-13-12-29-25(26(22)31)20-8-6-18(15-28)7-9-20/h1-5,8,10-14,16,18H,6-7,9,17H2.
What are the key properties of 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).