(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one

C19H25N3O2 — CID 95898582

IUPAC(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
SMILESCc1ccccc1-n1nc(C)c(CN(C)[C@H]2C[C@H](C)OC2=O)c1C
InChIInChI=1S/C19H25N3O2/c1-12-8-6-7-9-17(12)22-15(4)16(14(3)20-22)11-21(5)18-10-13(2)24-19(18)23/h6-9,13,18H,10-11H2,1-5H3/t13-,18-/m0/s1
InChIKeyAHHGCKURIKYHDK-UGSOOPFHSA-N
MW327.43 g/mol
LogP2.93
Rot. Bonds4

About (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one

(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95898582) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
PubChem CID95898582
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
SMILESCc1ccccc1-n1nc(C)c(CN(C)[C@H]2C[C@H](C)OC2=O)c1C
InChIInChI=1S/C19H25N3O2/c1-12-8-6-7-9-17(12)22-15(4)16(14(3)20-22)11-21(5)18-10-13(2)24-19(18)23/h6-9,13,18H,10-11H2,1-5H3/t13-,18-/m0/s1
InChIKeyAHHGCKURIKYHDK-UGSOOPFHSA-N
XLogP2.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one (CID 95898582) is (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one is Cc1ccccc1-n1nc(C)c(CN(C)[C@H]2C[C@H](C)OC2=O)c1C.
What is the InChIKey of (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is AHHGCKURIKYHDK-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-8-6-7-9-17(12)22-15(4)16(14(3)20-22)11-21(5)18-10-13(2)24-19(18)23/h6-9,13,18H,10-11H2,1-5H3/t13-,18-/m0/s1.
What are the key properties of (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95898582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).