3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile

C26H17FN4O2S — CID 59463244

IUPAC3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c(F)c1
InChIInChI=1S/C26H17FN4O2S/c27-20-12-16(14-28)7-8-18(20)24-9-10-25(34-24)26(33)31-22(19-5-1-2-6-23(19)32)13-21(30-31)17-4-3-11-29-15-17/h1-12,15,22,32H,13H2
InChIKeyUQJNWVBNRIXIEU-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.52
Rot. Bonds4

About 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile

3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile (PubChem CID 59463244) has the molecular formula C26H17FN4O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile
PubChem CID59463244
Molecular FormulaC26H17FN4O2S
Molecular Weight468.51 g/mol
Exact Mass468.11
IUPAC Name3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c(F)c1
InChIInChI=1S/C26H17FN4O2S/c27-20-12-16(14-28)7-8-18(20)24-9-10-25(34-24)26(33)31-22(19-5-1-2-6-23(19)32)13-21(30-31)17-4-3-11-29-15-17/h1-12,15,22,32H,13H2
InChIKeyUQJNWVBNRIXIEU-UHFFFAOYSA-N
XLogP5.52
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile (CID 59463244) is 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile?
The InChIKey is UQJNWVBNRIXIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O2S/c27-20-12-16(14-28)7-8-18(20)24-9-10-25(34-24)26(33)31-22(19-5-1-2-6-23(19)32)13-21(30-31)17-4-3-11-29-15-17/h1-12,15,22,32H,13H2.
What are the key properties of 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile?
3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile has a molecular weight of 468.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 59463244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).