(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide

C16H13ClFN3S — CID 139085278

IUPAC(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3S/c17-12-5-1-10(2-6-12)14-9-15(21(20-14)16(19)22)11-3-7-13(18)8-4-11/h1-8,15H,9H2,(H2,19,22)/t15-/m1/s1
InChIKeyYMWVSFOVYFSNAO-OAHLLOKOSA-N
MW333.82 g/mol
LogP3.87
Rot. Bonds2

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

(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139085278) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID139085278
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3S/c17-12-5-1-10(2-6-12)14-9-15(21(20-14)16(19)22)11-3-7-13(18)8-4-11/h1-8,15H,9H2,(H2,19,22)/t15-/m1/s1
InChIKeyYMWVSFOVYFSNAO-OAHLLOKOSA-N
XLogP3.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
3-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 50906489
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71821305
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42844499
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488142
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 93226641
3-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3091732

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 139085278) is (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YMWVSFOVYFSNAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c17-12-5-1-10(2-6-12)14-9-15(21(20-14)16(19)22)11-3-7-13(18)8-4-11/h1-8,15H,9H2,(H2,19,22)/t15-/m1/s1.
What are the key properties of (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 333.82 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139085278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).