5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C17H16FN3OS — CID 66488449

IUPAC5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H16FN3OS/c1-22-14-8-4-12(5-9-14)16-10-15(20-21(16)17(19)23)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H2,19,23)
InChIKeyHORYFSIAXZQJKP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.23
Rot. Bonds3

About 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 66488449) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID66488449
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIInChI=1S/C17H16FN3OS/c1-22-14-8-4-12(5-9-14)16-10-15(20-21(16)17(19)23)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H2,19,23)
InChIKeyHORYFSIAXZQJKP-UHFFFAOYSA-N
XLogP3.23
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
3-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 50906489
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952885
2-(4-ethylpiperazin-1-yl)-1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226831
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 66488449) is 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HORYFSIAXZQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-22-14-8-4-12(5-9-14)16-10-15(20-21(16)17(19)23)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3,(H2,19,23).
What are the key properties of 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 329.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 66488449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).