3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C23H21N3OS — CID 3283633

IUPAC3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1
InChIInChI=1S/C23H21N3OS/c1-27-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)25-26(21)23(28)24-18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,28)
InChIKeyRMKYDEAMIWNUKG-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.24
Rot. Bonds4

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

3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3283633) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3283633
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1
InChIInChI=1S/C23H21N3OS/c1-27-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)25-26(21)23(28)24-18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,28)
InChIKeyRMKYDEAMIWNUKG-UHFFFAOYSA-N
XLogP5.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.24
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

(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 177392918
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
(3S)-N,5-diphenyl-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95789496
3-(2,3-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 137123972
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
2-(4-ethylpiperazin-1-yl)-1-[(3R)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93229733
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 3283633) is 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is RMKYDEAMIWNUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)25-26(21)23(28)24-18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,28).
What are the key properties of 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3283633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).