N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine

C13H17N3OS — CID 43778546

IUPACN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine
SMILESc1csc(-c2[nH]ncc2CNC2CCOCC2)c1
InChIInChI=1S/C13H17N3OS/c1-2-12(18-7-1)13-10(9-15-16-13)8-14-11-3-5-17-6-4-11/h1-2,7,9,11,14H,3-6,8H2,(H,15,16)
InChIKeyDQSJLOOOTZMIMB-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.41
Rot. Bonds4

About N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine

N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine (PubChem CID 43778546) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine
PubChem CID43778546
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine
SMILESc1csc(-c2[nH]ncc2CNC2CCOCC2)c1
InChIInChI=1S/C13H17N3OS/c1-2-12(18-7-1)13-10(9-15-16-13)8-14-11-3-5-17-6-4-11/h1-2,7,9,11,14H,3-6,8H2,(H,15,16)
InChIKeyDQSJLOOOTZMIMB-UHFFFAOYSA-N
XLogP2.41
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine?
The IUPAC name of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine (CID 43778546) is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine?
The canonical SMILES for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine is c1csc(-c2[nH]ncc2CNC2CCOCC2)c1.
What is the InChIKey of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine?
The InChIKey is DQSJLOOOTZMIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-12(18-7-1)13-10(9-15-16-13)8-14-11-3-5-17-6-4-11/h1-2,7,9,11,14H,3-6,8H2,(H,15,16).
What are the key properties of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine?
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine has a molecular weight of 263.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]oxan-4-amine is sourced from PubChem (CID 43778546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).