(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H24N4O — CID 74233145

IUPAC(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(C)c(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)c(-n2cccn2)c1
InChIInChI=1S/C19H24N4O/c1-13-8-14(2)17(18(9-13)23-7-3-6-20-23)12-22-10-15-4-5-16(11-22)21-19(15)24/h3,6-9,15-16H,4-5,10-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeySUMQXXNHHPYSTH-CVEARBPZSA-N
MW324.43 g/mol
LogP2.20
Rot. Bonds3

About (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74233145) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74233145
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cc(C)c(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)c(-n2cccn2)c1
InChIInChI=1S/C19H24N4O/c1-13-8-14(2)17(18(9-13)23-7-3-6-20-23)12-22-10-15-4-5-16(11-22)21-19(15)24/h3,6-9,15-16H,4-5,10-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeySUMQXXNHHPYSTH-CVEARBPZSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74233145) is (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cc(C)c(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)c(-n2cccn2)c1.
What is the InChIKey of (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SUMQXXNHHPYSTH-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N4O/c1-13-8-14(2)17(18(9-13)23-7-3-6-20-23)12-22-10-15-4-5-16(11-22)21-19(15)24/h3,6-9,15-16H,4-5,10-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 324.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).