3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide

C16H17ClN4S — CID 108780228

IUPAC3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
SMILESC=CCNC(=S)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C16H17ClN4S/c1-2-7-18-16(22)21-8-6-14-13(10-21)15(20-19-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,22)(H,19,20)
InChIKeyMVOCTWSELAJOQZ-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.15
Rot. Bonds3

About 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide

3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide (PubChem CID 108780228) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
PubChem CID108780228
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC Name3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
SMILESC=CCNC(=S)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C16H17ClN4S/c1-2-7-18-16(22)21-8-6-14-13(10-21)15(20-19-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,22)(H,19,20)
InChIKeyMVOCTWSELAJOQZ-UHFFFAOYSA-N
XLogP3.15
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
CID 108780257
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108725831
4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 108750016
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 108750045
2,4-dichloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 108750017
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 108725845
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-3-ylmethanone
CID 108749983
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(4-ethoxyphenyl)methanone
CID 108750032

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide?
The IUPAC name of 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide (CID 108780228) is 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide is C=CCNC(=S)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide?
The InChIKey is MVOCTWSELAJOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S/c1-2-7-18-16(22)21-8-6-14-13(10-21)15(20-19-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,22)(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide?
3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide has a molecular weight of 332.86 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide is sourced from PubChem (CID 108780228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).