3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C14H21ClN4O3S — CID 70783552

IUPAC3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C14H21ClN4O3S/c1-23(21,22)18-7-11-2-3-13(10-18)19(8-11)14(20)4-5-17-9-12(15)6-16-17/h6,9,11,13H,2-5,7-8,10H2,1H3/t11-,13+/m0/s1
InChIKeyYCGDPRVUEMNDPV-WCQYABFASA-N
MW360.87 g/mol
LogP0.81
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 70783552) has the molecular formula C14H21ClN4O3S and a molecular weight of 360.87 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID70783552
Molecular FormulaC14H21ClN4O3S
Molecular Weight360.87 g/mol
Exact Mass360.10
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cc(Cl)cn1)C2
InChIInChI=1S/C14H21ClN4O3S/c1-23(21,22)18-7-11-2-3-13(10-18)19(8-11)14(20)4-5-17-9-12(15)6-16-17/h6,9,11,13H,2-5,7-8,10H2,1H3/t11-,13+/m0/s1
InChIKeyYCGDPRVUEMNDPV-WCQYABFASA-N
XLogP0.81
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 70783552) is 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cc(Cl)cn1)C2.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is YCGDPRVUEMNDPV-WCQYABFASA-N. The full InChI is InChI=1S/C14H21ClN4O3S/c1-23(21,22)18-7-11-2-3-13(10-18)19(8-11)14(20)4-5-17-9-12(15)6-16-17/h6,9,11,13H,2-5,7-8,10H2,1H3/t11-,13+/m0/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 360.87 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 70783552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).