3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C20H16ClN3S — CID 66488119

IUPAC3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc3ccccc3c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3S/c21-17-9-7-14(8-10-17)19-12-18(23-24(19)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25)
InChIKeyHOZAXSBVIWTRFY-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.89
Rot. Bonds2

About 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 66488119) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID66488119
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc3ccccc3c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3S/c21-17-9-7-14(8-10-17)19-12-18(23-24(19)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25)
InChIKeyHOZAXSBVIWTRFY-UHFFFAOYSA-N
XLogP4.89
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.89
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-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488142
3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71821305
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
1-[3-(3,4-dichlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91095022
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23991240
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 46842921

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 66488119) is 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc3ccccc3c2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is HOZAXSBVIWTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c21-17-9-7-14(8-10-17)19-12-18(23-24(19)20(22)25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,12H2,(H2,22,25).
What are the key properties of 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 365.89 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 66488119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).