2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine

C13H23N3O2 — CID 124752008

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine
SMILESCc1n[nH]c(C)c1CCN(C)C[C@H]1COCCO1
InChIInChI=1S/C13H23N3O2/c1-10-13(11(2)15-14-10)4-5-16(3)8-12-9-17-6-7-18-12/h12H,4-9H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyIGPDJTLCZUKWMO-LBPRGKRZSA-N
MW253.35 g/mol
LogP0.92
Rot. Bonds5

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine (PubChem CID 124752008) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine
PubChem CID124752008
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine
SMILESCc1n[nH]c(C)c1CCN(C)C[C@H]1COCCO1
InChIInChI=1S/C13H23N3O2/c1-10-13(11(2)15-14-10)4-5-16(3)8-12-9-17-6-7-18-12/h12H,4-9H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyIGPDJTLCZUKWMO-LBPRGKRZSA-N
XLogP0.92
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine (CID 124752008) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine is Cc1n[nH]c(C)c1CCN(C)C[C@H]1COCCO1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine?
The InChIKey is IGPDJTLCZUKWMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10-13(11(2)15-14-10)4-5-16(3)8-12-9-17-6-7-18-12/h12H,4-9H2,1-3H3,(H,14,15)/t12-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine has a molecular weight of 253.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 124752008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).