5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide

C17H17N3OS — CID 10591136

IUPAC5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-5-8-13(10-14)15-11-16(20(19-15)17(18)22)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2,18,22)
InChIKeyWJWPQQNXZWMWBO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.09
Rot. Bonds3

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

5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 10591136) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID10591136
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1
InChIInChI=1S/C17H17N3OS/c1-21-14-9-5-8-13(10-14)15-11-16(20(19-15)17(18)22)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2,18,22)
InChIKeyWJWPQQNXZWMWBO-UHFFFAOYSA-N
XLogP3.09
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.09
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

(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
(3-bromophenyl)-[5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 119053300
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952885
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93133701

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 10591136) is 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is WJWPQQNXZWMWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-14-9-5-8-13(10-14)15-11-16(20(19-15)17(18)22)12-6-3-2-4-7-12/h2-10,16H,11H2,1H3,(H2,18,22).
What are the key properties of 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 311.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 10591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).