N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine

C16H21N3O — CID 81328589

IUPACN-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
SMILESCC(NCC1CCOC1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H21N3O/c1-13(17-9-14-7-8-20-12-14)15-10-18-19(11-15)16-5-3-2-4-6-16/h2-6,10-11,13-14,17H,7-9,12H2,1H3
InChIKeySNTDRDBTUOFAQW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds5

About N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine

N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine (PubChem CID 81328589) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
PubChem CID81328589
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
SMILESCC(NCC1CCOC1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H21N3O/c1-13(17-9-14-7-8-20-12-14)15-10-18-19(11-15)16-5-3-2-4-6-16/h2-6,10-11,13-14,17H,7-9,12H2,1H3
InChIKeySNTDRDBTUOFAQW-UHFFFAOYSA-N
XLogP2.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine (CID 81328589) is N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine is CC(NCC1CCOC1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine?
The InChIKey is SNTDRDBTUOFAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(17-9-14-7-8-20-12-14)15-10-18-19(11-15)16-5-3-2-4-6-16/h2-6,10-11,13-14,17H,7-9,12H2,1H3.
What are the key properties of N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine?
N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 81328589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).