6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one

C20H20ClN3O3 — CID 42196447

IUPAC6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)O1
InChIInChI=1S/C20H20ClN3O3/c1-20(2)10-14(25)9-17(27-20)19(26)24-8-7-16-15(11-24)18(23-22-16)12-3-5-13(21)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyRSFSJHBIZHLPQE-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.27
Rot. Bonds2

About 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one

6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one (PubChem CID 42196447) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one
PubChem CID42196447
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)O1
InChIInChI=1S/C20H20ClN3O3/c1-20(2)10-14(25)9-17(27-20)19(26)24-8-7-16-15(11-24)18(23-22-16)12-3-5-13(21)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyRSFSJHBIZHLPQE-UHFFFAOYSA-N
XLogP3.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one (CID 42196447) is 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)O1.
What is the InChIKey of 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is RSFSJHBIZHLPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-20(2)10-14(25)9-17(27-20)19(26)24-8-7-16-15(11-24)18(23-22-16)12-3-5-13(21)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 385.85 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 42196447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).