5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide

C23H22FN5OS — CID 127030702

IUPAC5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)CC1c1cc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C23H22FN5OS/c24-17-7-5-15(6-8-17)20-14-21(29(27-20)23(25)31)18-13-16-3-1-2-4-19(16)26-22(18)28-9-11-30-12-10-28/h1-8,13,21H,9-12,14H2,(H2,25,31)
InChIKeyNXVCJDBDYMKPAR-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.61
Rot. Bonds3

About 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide

5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 127030702) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID127030702
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)CC1c1cc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C23H22FN5OS/c24-17-7-5-15(6-8-17)20-14-21(29(27-20)23(25)31)18-13-16-3-1-2-4-19(16)26-22(18)28-9-11-30-12-10-28/h1-8,13,21H,9-12,14H2,(H2,25,31)
InChIKeyNXVCJDBDYMKPAR-UHFFFAOYSA-N
XLogP3.61
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.61
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 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide (CID 127030702) is 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(F)cc2)CC1c1cc2ccccc2nc1N1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is NXVCJDBDYMKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c24-17-7-5-15(6-8-17)20-14-21(29(27-20)23(25)31)18-13-16-3-1-2-4-19(16)26-22(18)28-9-11-30-12-10-28/h1-8,13,21H,9-12,14H2,(H2,25,31).
What are the key properties of 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 435.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 127030702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).