1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine

C13H23N3O — CID 65197077

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1CCCOC1
InChIInChI=1S/C13H23N3O/c1-10(13-8-16(3)15-11(13)2)14-7-12-5-4-6-17-9-12/h8,10,12,14H,4-7,9H2,1-3H3
InChIKeyMQRAZFRQHTYELL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.81
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine

1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine (PubChem CID 65197077) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
PubChem CID65197077
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1CCCOC1
InChIInChI=1S/C13H23N3O/c1-10(13-8-16(3)15-11(13)2)14-7-12-5-4-6-17-9-12/h8,10,12,14H,4-7,9H2,1-3H3
InChIKeyMQRAZFRQHTYELL-UHFFFAOYSA-N
XLogP1.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine (CID 65197077) is 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine is Cc1nn(C)cc1C(C)NCC1CCCOC1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
The InChIKey is MQRAZFRQHTYELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-10(13-8-16(3)15-11(13)2)14-7-12-5-4-6-17-9-12/h8,10,12,14H,4-7,9H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine has a molecular weight of 237.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine is sourced from PubChem (CID 65197077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).