(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide

C20H19FN6S — CID 139083922

IUPAC(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-n2nnc(C3=NN(C(N)=S)[C@@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C20H19FN6S/c1-12-3-9-16(10-4-12)26-13(2)19(23-25-26)17-11-18(27(24-17)20(22)28)14-5-7-15(21)8-6-14/h3-10,18H,11H2,1-2H3,(H2,22,28)/t18-/m1/s1
InChIKeyPQLAVJONIBEBSM-GOSISDBHSA-N
MW394.48 g/mol
LogP3.42
Rot. Bonds3

About (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide

(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 139083922) has the molecular formula C20H19FN6S and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
PubChem CID139083922
Molecular FormulaC20H19FN6S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-n2nnc(C3=NN(C(N)=S)[C@@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C20H19FN6S/c1-12-3-9-16(10-4-12)26-13(2)19(23-25-26)17-11-18(27(24-17)20(22)28)14-5-7-15(21)8-6-14/h3-10,18H,11H2,1-2H3,(H2,22,28)/t18-/m1/s1
InChIKeyPQLAVJONIBEBSM-GOSISDBHSA-N
XLogP3.42
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
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-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139267545
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842882
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231
1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 156612765
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (CID 139083922) is (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(-n2nnc(C3=NN(C(N)=S)[C@@H](c4ccc(F)cc4)C3)c2C)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is PQLAVJONIBEBSM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19FN6S/c1-12-3-9-16(10-4-12)26-13(2)19(23-25-26)17-11-18(27(24-17)20(22)28)14-5-7-15(21)8-6-14/h3-10,18H,11H2,1-2H3,(H2,22,28)/t18-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 394.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 139083922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).