5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one

C26H39N3O — CID 137203696

IUPAC5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one
SMILESCC[C@H]1CC(C)(C)n2ncc(C(=O)CCCC(CC)(CC)c3ccc(C)cc3)c2N1
InChIInChI=1S/C26H39N3O/c1-7-21-17-25(5,6)29-24(28-21)22(18-27-29)23(30)11-10-16-26(8-2,9-3)20-14-12-19(4)13-15-20/h12-15,18,21,28H,7-11,16-17H2,1-6H3/t21-/m0/s1
InChIKeyUYBYTVAJOPPZSB-NRFANRHFSA-N
MW409.62 g/mol
LogP6.63
Rot. Bonds9

About 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one

5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one (PubChem CID 137203696) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one
PubChem CID137203696
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one
SMILESCC[C@H]1CC(C)(C)n2ncc(C(=O)CCCC(CC)(CC)c3ccc(C)cc3)c2N1
InChIInChI=1S/C26H39N3O/c1-7-21-17-25(5,6)29-24(28-21)22(18-27-29)23(30)11-10-16-26(8-2,9-3)20-14-12-19(4)13-15-20/h12-15,18,21,28H,7-11,16-17H2,1-6H3/t21-/m0/s1
InChIKeyUYBYTVAJOPPZSB-NRFANRHFSA-N
XLogP6.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one?
The IUPAC name of 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one (CID 137203696) is 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one.
What is the SMILES notation for 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one?
The canonical SMILES for 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one is CC[C@H]1CC(C)(C)n2ncc(C(=O)CCCC(CC)(CC)c3ccc(C)cc3)c2N1.
What is the InChIKey of 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one?
The InChIKey is UYBYTVAJOPPZSB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H39N3O/c1-7-21-17-25(5,6)29-24(28-21)22(18-27-29)23(30)11-10-16-26(8-2,9-3)20-14-12-19(4)13-15-20/h12-15,18,21,28H,7-11,16-17H2,1-6H3/t21-/m0/s1.
What are the key properties of 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one?
5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one has a molecular weight of 409.62 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one is sourced from PubChem (CID 137203696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).