3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide

C24H19FN6S — CID 122198594

IUPAC3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H19FN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32)
InChIKeyOYWXGQOPHFUKME-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.47
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide

3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 122198594) has the molecular formula C24H19FN6S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID122198594
Molecular FormulaC24H19FN6S
Molecular Weight442.52 g/mol
Exact Mass442.14
IUPAC Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H19FN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32)
InChIKeyOYWXGQOPHFUKME-UHFFFAOYSA-N
XLogP4.47
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (CID 122198594) is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OYWXGQOPHFUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32).
What are the key properties of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 442.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 122198594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).