5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile

C26H24FN5S — CID 69360918

IUPAC5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4ccc(C#N)s4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C26H24FN5S/c1-30-12-14-31(15-13-30)18-20-17-29-32(26(20)23-4-2-3-5-24(23)27)21-8-6-19(7-9-21)25-11-10-22(16-28)33-25/h2-11,17H,12-15,18H2,1H3
InChIKeyUDZNYFLKGIRMRY-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.03
Rot. Bonds5

About 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile

5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile (PubChem CID 69360918) has the molecular formula C26H24FN5S and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile
PubChem CID69360918
Molecular FormulaC26H24FN5S
Molecular Weight457.58 g/mol
Exact Mass457.17
IUPAC Name5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4ccc(C#N)s4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C26H24FN5S/c1-30-12-14-31(15-13-30)18-20-17-29-32(26(20)23-4-2-3-5-24(23)27)21-8-6-19(7-9-21)25-11-10-22(16-28)33-25/h2-11,17H,12-15,18H2,1H3
InChIKeyUDZNYFLKGIRMRY-UHFFFAOYSA-N
XLogP5.03
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile (CID 69360918) is 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile is CN1CCN(Cc2cnn(-c3ccc(-c4ccc(C#N)s4)cc3)c2-c2ccccc2F)CC1.
What is the InChIKey of 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile?
The InChIKey is UDZNYFLKGIRMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5S/c1-30-12-14-31(15-13-30)18-20-17-29-32(26(20)23-4-2-3-5-24(23)27)21-8-6-19(7-9-21)25-11-10-22(16-28)33-25/h2-11,17H,12-15,18H2,1H3.
What are the key properties of 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile?
5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 69360918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).