3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide

C16H16N4OS — CID 52952885

IUPAC3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccccn3)=NN2C(N)=S)cc1
InChIInChI=1S/C16H16N4OS/c1-21-12-7-5-11(6-8-12)15-10-14(19-20(15)16(17)22)13-4-2-3-9-18-13/h2-9,15H,10H2,1H3,(H2,17,22)
InChIKeyRTZPEQKGRQKQNC-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.48
Rot. Bonds3

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

3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 52952885) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID52952885
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2CC(c3ccccn3)=NN2C(N)=S)cc1
InChIInChI=1S/C16H16N4OS/c1-21-12-7-5-11(6-8-12)15-10-14(19-20(15)16(17)22)13-4-2-3-9-18-13/h2-9,15H,10H2,1H3,(H2,17,22)
InChIKeyRTZPEQKGRQKQNC-UHFFFAOYSA-N
XLogP2.48
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952889
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
1-[5-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 90666574
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 52952885) is 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccccn3)=NN2C(N)=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is RTZPEQKGRQKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-21-12-7-5-11(6-8-12)15-10-14(19-20(15)16(17)22)13-4-2-3-9-18-13/h2-9,15H,10H2,1H3,(H2,17,22).
What are the key properties of 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 312.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 52952885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).