(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one

C19H22N4O2 — CID 97398955

IUPAC(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)c4cc(C)[nH]n4)C3)CC2=O)cc1
InChIInChI=1S/C19H22N4O2/c1-13-3-5-15(6-4-13)23-12-19(10-17(23)24)7-8-22(11-19)18(25)16-9-14(2)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyVBZKYANWUPMCHF-IBGZPJMESA-N
MW338.41 g/mol
LogP2.30
Rot. Bonds2

About (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one

(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97398955) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97398955
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)c4cc(C)[nH]n4)C3)CC2=O)cc1
InChIInChI=1S/C19H22N4O2/c1-13-3-5-15(6-4-13)23-12-19(10-17(23)24)7-8-22(11-19)18(25)16-9-14(2)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyVBZKYANWUPMCHF-IBGZPJMESA-N
XLogP2.30
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one (CID 97398955) is (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(N2C[C@@]3(CCN(C(=O)c4cc(C)[nH]n4)C3)CC2=O)cc1.
What is the InChIKey of (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is VBZKYANWUPMCHF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-3-5-15(6-4-13)23-12-19(10-17(23)24)7-8-22(11-19)18(25)16-9-14(2)20-21-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,21)/t19-/m0/s1.
What are the key properties of (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 338.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97398955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).