(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

C18H23ClN4O2 — CID 133266756

IUPAC(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1CC(c3ccc(Cl)cc3)NN1)C2
InChIInChI=1S/C18H23ClN4O2/c19-13-6-4-11(5-7-13)15-8-16(22-21-15)18(25)23-9-12-2-1-3-14(10-23)20-17(12)24/h4-7,12,14-16,21-22H,1-3,8-10H2,(H,20,24)/t12-,14+,15?,16?/m1/s1
InChIKeyUOUDMOMOZHPBFJ-YUCHNRCRSA-N
MW362.86 g/mol
LogP1.37
Rot. Bonds2

About (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 133266756) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID133266756
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1CC(c3ccc(Cl)cc3)NN1)C2
InChIInChI=1S/C18H23ClN4O2/c19-13-6-4-11(5-7-13)15-8-16(22-21-15)18(25)23-9-12-2-1-3-14(10-23)20-17(12)24/h4-7,12,14-16,21-22H,1-3,8-10H2,(H,20,24)/t12-,14+,15?,16?/m1/s1
InChIKeyUOUDMOMOZHPBFJ-YUCHNRCRSA-N
XLogP1.37
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one (CID 133266756) is (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(C(=O)C1CC(c3ccc(Cl)cc3)NN1)C2.
What is the InChIKey of (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is UOUDMOMOZHPBFJ-YUCHNRCRSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c19-13-6-4-11(5-7-13)15-8-16(22-21-15)18(25)23-9-12-2-1-3-14(10-23)20-17(12)24/h4-7,12,14-16,21-22H,1-3,8-10H2,(H,20,24)/t12-,14+,15?,16?/m1/s1.
What are the key properties of (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 362.86 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 133266756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).