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

C18H18ClN3OS — CID 119036825

IUPAC5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2Cl)CC1c1cccc(OC)c1
InChIInChI=1S/C18H18ClN3OS/c1-20-18(24)22-17(12-6-5-7-13(10-12)23-2)11-16(21-22)14-8-3-4-9-15(14)19/h3-10,17H,11H2,1-2H3,(H,20,24)
InChIKeyZZOLILWMZKXJON-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.00
Rot. Bonds3

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

5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 119036825) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID119036825
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2Cl)CC1c1cccc(OC)c1
InChIInChI=1S/C18H18ClN3OS/c1-20-18(24)22-17(12-6-5-7-13(10-12)23-2)11-16(21-22)14-8-3-4-9-15(14)19/h3-10,17H,11H2,1-2H3,(H,20,24)
InChIKeyZZOLILWMZKXJON-UHFFFAOYSA-N
XLogP4.00
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.00
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

5-(1-hydroxynaphthalen-2-yl)-N,3-bis(3-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136706217
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
(2-chlorophenyl)-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 72716842
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
3-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488200
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226738
(3S)-3-(3,4-dimethoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 1416948
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide (CID 119036825) is 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2Cl)CC1c1cccc(OC)c1.
What is the InChIKey of 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is ZZOLILWMZKXJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-20-18(24)22-17(12-6-5-7-13(10-12)23-2)11-16(21-22)14-8-3-4-9-15(14)19/h3-10,17H,11H2,1-2H3,(H,20,24).
What are the key properties of 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide?
5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 359.88 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(3-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 119036825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).