N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

C20H26FN3O2 — CID 118744919

IUPACN-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESFc1cccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1
InChIInChI=1S/C20H26FN3O2/c21-18-3-1-2-16(10-18)11-22-12-19-20-17(6-9-26-19)14-24(23-20)13-15-4-7-25-8-5-15/h1-3,10,14-15,19,22H,4-9,11-13H2
InChIKeyYGBDOSFYUXWVLG-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.85
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (PubChem CID 118744919) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
PubChem CID118744919
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC NameN-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESFc1cccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1
InChIInChI=1S/C20H26FN3O2/c21-18-3-1-2-16(10-18)11-22-12-19-20-17(6-9-26-19)14-24(23-20)13-15-4-7-25-8-5-15/h1-3,10,14-15,19,22H,4-9,11-13H2
InChIKeyYGBDOSFYUXWVLG-UHFFFAOYSA-N
XLogP2.85
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (CID 118744919) is N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is Fc1cccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The InChIKey is YGBDOSFYUXWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c21-18-3-1-2-16(10-18)11-22-12-19-20-17(6-9-26-19)14-24(23-20)13-15-4-7-25-8-5-15/h1-3,10,14-15,19,22H,4-9,11-13H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine has a molecular weight of 359.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is sourced from PubChem (CID 118744919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).