(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23ClN4O — CID 133120834

IUPAC(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(CCn3cc(Cl)cn3)C2)N1CC1CC1
InChIInChI=1S/C16H23ClN4O/c17-14-7-18-20(10-14)6-5-19-9-13-3-4-15(11-19)21(16(13)22)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m1/s1
InChIKeyHERSEPUDGHVZGQ-HIFRSBDPSA-N
MW322.84 g/mol
LogP1.87
Rot. Bonds5

About (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133120834) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133120834
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(CCn3cc(Cl)cn3)C2)N1CC1CC1
InChIInChI=1S/C16H23ClN4O/c17-14-7-18-20(10-14)6-5-19-9-13-3-4-15(11-19)21(16(13)22)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m1/s1
InChIKeyHERSEPUDGHVZGQ-HIFRSBDPSA-N
XLogP1.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864222
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1R,5S)-6-(cyclopropylmethyl)-3-[4-(4-methylphenyl)-4-oxobutyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131558
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
(1R,5S)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118473
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole
CID 154580584
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133120834) is (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@@H]2CC[C@@H](CN(CCn3cc(Cl)cn3)C2)N1CC1CC1.
What is the InChIKey of (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is HERSEPUDGHVZGQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23ClN4O/c17-14-7-18-20(10-14)6-5-19-9-13-3-4-15(11-19)21(16(13)22)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 322.84 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133120834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).