[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C24H18FN5O2S — CID 46919606

IUPAC[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESNc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3c(O)cccc3F)C2)c1
InChIInChI=1S/C24H18FN5O2S/c25-16-4-3-6-20(31)23(16)19-11-18(14-10-15(26)13-27-12-14)29-30(19)24(32)22-8-7-21(33-22)17-5-1-2-9-28-17/h1-10,12-13,19,31H,11,26H2
InChIKeyUFIWUHFXVKKRTO-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.62
Rot. Bonds4

About [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 46919606) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID46919606
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESNc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3c(O)cccc3F)C2)c1
InChIInChI=1S/C24H18FN5O2S/c25-16-4-3-6-20(31)23(16)19-11-18(14-10-15(26)13-27-12-14)29-30(19)24(32)22-8-7-21(33-22)17-5-1-2-9-28-17/h1-10,12-13,19,31H,11,26H2
InChIKeyUFIWUHFXVKKRTO-UHFFFAOYSA-N
XLogP4.62
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-({5-[3-(aminomethyl)phenyl]-2-thienyl}carbonyl)-3-pyridin-3-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 24829351
2-{3-Pyridin-3-yl-1-[(5-pyridin-2-yl-2-thienyl)carbonyl]-4,5-dihydro-1h-pyrazol-5-yl}phenol
CID 24963588
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone
CID 24963945
[3-(2-Fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 24964302
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
CID 24964658
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone
CID 24965362
[3-(4-Fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 24965367
[4-(4-Chlorophenyl)thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 24967871
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
CID 24968217
2-{3-pyridin-3-yl-1-{(5-pyridin-3-yl-2-thienyl)carbonyl}-4,5-dihydro-1H-pyrazol-5-yl}phenol
CID 46919518
[5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 46919605
[5-[2-(Aminomethyl)phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 50990960

Frequently Asked Questions

What is the IUPAC name of [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 46919606) is [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3c(O)cccc3F)C2)c1.
What is the InChIKey of [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is UFIWUHFXVKKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c25-16-4-3-6-20(31)23(16)19-11-18(14-10-15(26)13-27-12-14)29-30(19)24(32)22-8-7-21(33-22)17-5-1-2-9-28-17/h1-10,12-13,19,31H,11,26H2.
What are the key properties of [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 459.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 46919606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).