(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine

C10H17N3O2 — CID 99777502

IUPAC(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESC[C@H](NCC1OCCO1)c1cnn(C)c1
InChIInChI=1S/C10H17N3O2/c1-8(9-5-12-13(2)7-9)11-6-10-14-3-4-15-10/h5,7-8,10-11H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyPIWALSBGNPIVAD-QMMMGPOBSA-N
MW211.26 g/mol
LogP0.44
Rot. Bonds4

About (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine

(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 99777502) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID99777502
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESC[C@H](NCC1OCCO1)c1cnn(C)c1
InChIInChI=1S/C10H17N3O2/c1-8(9-5-12-13(2)7-9)11-6-10-14-3-4-15-10/h5,7-8,10-11H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyPIWALSBGNPIVAD-QMMMGPOBSA-N
XLogP0.44
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine (CID 99777502) is (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine is C[C@H](NCC1OCCO1)c1cnn(C)c1.
What is the InChIKey of (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is PIWALSBGNPIVAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8(9-5-12-13(2)7-9)11-6-10-14-3-4-15-10/h5,7-8,10-11H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine?
(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 211.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 99777502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).