3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide

C15H14N4S — CID 52952889

IUPAC3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccn2)CC1c1ccccc1
InChIInChI=1S/C15H14N4S/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12/h1-9,14H,10H2,(H2,16,20)
InChIKeyJPCJTDAXGXCKNW-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.48
Rot. Bonds2

About 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 52952889) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID52952889
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccccn2)CC1c1ccccc1
InChIInChI=1S/C15H14N4S/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12/h1-9,14H,10H2,(H2,16,20)
InChIKeyJPCJTDAXGXCKNW-UHFFFAOYSA-N
XLogP2.48
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.48
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

3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952885
gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride
CID 52952888
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71821305
1-[5-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 90666574
3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488119
3-(4-chlorophenyl)-5-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 66488142
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 52952889) is 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccccn2)CC1c1ccccc1.
What is the InChIKey of 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is JPCJTDAXGXCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12/h1-9,14H,10H2,(H2,16,20).
What are the key properties of 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 282.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 52952889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).