(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C21H22Cl2N4O3 — CID 161331110

IUPAC(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccn(-c5ccc(Cl)cc5Cl)n4)C3)C[C@H]2C1
InChIInChI=1S/C21H22Cl2N4O3/c22-15-1-2-19(17(23)8-15)27-6-3-18(24-27)14-10-26(11-14)21(29)25-5-4-20-13(9-25)7-16(28)12-30-20/h1-3,6,8,13-14,20H,4-5,7,9-12H2/t13-,20+/m1/s1
InChIKeyVLKUGMDVQWVZQL-XCLFUZPHSA-N
MW449.34 g/mol
LogP3.38
Rot. Bonds2

About (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161331110) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161331110
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccn(-c5ccc(Cl)cc5Cl)n4)C3)C[C@H]2C1
InChIInChI=1S/C21H22Cl2N4O3/c22-15-1-2-19(17(23)8-15)27-6-3-18(24-27)14-10-26(11-14)21(29)25-5-4-20-13(9-25)7-16(28)12-30-20/h1-3,6,8,13-14,20H,4-5,7,9-12H2/t13-,20+/m1/s1
InChIKeyVLKUGMDVQWVZQL-XCLFUZPHSA-N
XLogP3.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161331110) is (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccn(-c5ccc(Cl)cc5Cl)n4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is VLKUGMDVQWVZQL-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c22-15-1-2-19(17(23)8-15)27-6-3-18(24-27)14-10-26(11-14)21(29)25-5-4-20-13(9-25)7-16(28)12-30-20/h1-3,6,8,13-14,20H,4-5,7,9-12H2/t13-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 449.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161331110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).