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

C16H16ClN3O2 — CID 108725865

IUPACprop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCOC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C16H16ClN3O2/c1-2-8-22-16(21)20-7-6-14-13(10-20)15(19-18-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,19)
InChIKeyRGEHDBNVMFYAHI-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.41
Rot. Bonds3

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

prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 108725865) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID108725865
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Nameprop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCOC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C16H16ClN3O2/c1-2-8-22-16(21)20-7-6-14-13(10-20)15(19-18-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,19)
InChIKeyRGEHDBNVMFYAHI-UHFFFAOYSA-N
XLogP3.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
3-(3-chlorophenyl)-N-prop-2-enyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbothioamide
CID 108780228
(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
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
[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
4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 108750016
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
CID 108725892
(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108725810
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-N-(4-fluorophenyl)-4-oxobutanamide
CID 108750045

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 108725865) is prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=CCOC(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RGEHDBNVMFYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-2-8-22-16(21)20-7-6-14-13(10-20)15(19-18-14)11-4-3-5-12(17)9-11/h2-5,9H,1,6-8,10H2,(H,18,19).
What are the key properties of prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 317.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 108725865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).