(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine

C9H15N3OS — CID 79963929

IUPAC(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1nccc1C(N)C1CSCCO1
InChIInChI=1S/C9H15N3OS/c1-12-7(2-3-11-12)9(10)8-6-14-5-4-13-8/h2-3,8-9H,4-6,10H2,1H3
InChIKeyHSTBDVBUCBBSJH-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.55
Rot. Bonds2

About (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine

(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 79963929) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine
PubChem CID79963929
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1nccc1C(N)C1CSCCO1
InChIInChI=1S/C9H15N3OS/c1-12-7(2-3-11-12)9(10)8-6-14-5-4-13-8/h2-3,8-9H,4-6,10H2,1H3
InChIKeyHSTBDVBUCBBSJH-UHFFFAOYSA-N
XLogP0.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine (CID 79963929) is (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine is Cn1nccc1C(N)C1CSCCO1.
What is the InChIKey of (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is HSTBDVBUCBBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-12-7(2-3-11-12)9(10)8-6-14-5-4-13-8/h2-3,8-9H,4-6,10H2,1H3.
What are the key properties of (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine?
(2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 213.31 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 79963929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).