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

C24H20F2N6 — CID 135249299

IUPAC4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1
InChIInChI=1S/C24H20F2N6/c25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19/h3,5-10,12-14,16,22H,1-2,4,15H2
InChIKeyYUNUCVUZQVBVPL-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.23
Rot. Bonds5

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

4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135249299) has the molecular formula C24H20F2N6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135249299
Molecular FormulaC24H20F2N6
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1
InChIInChI=1S/C24H20F2N6/c25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19/h3,5-10,12-14,16,22H,1-2,4,15H2
InChIKeyYUNUCVUZQVBVPL-UHFFFAOYSA-N
XLogP5.23
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135249299) is 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is N#CC1CC=C(c2nccn3ncc(-c4ccc(-c5cnn(CC(F)F)c5)cc4)c23)CC1.
What is the InChIKey of 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is YUNUCVUZQVBVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6/c25-22(26)15-31-14-20(12-29-31)17-5-7-18(8-6-17)21-13-30-32-10-9-28-23(24(21)32)19-3-1-16(11-27)2-4-19/h3,5-10,12-14,16,22H,1-2,4,15H2.
What are the key properties of 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 430.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135249299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).