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

C17H22FN3O2 — CID 118746330

IUPACN-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESCOCCn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2
InChIInChI=1S/C17H22FN3O2/c1-22-9-7-21-12-14-6-8-23-16(17(14)20-21)11-19-10-13-2-4-15(18)5-3-13/h2-5,12,16,19H,6-11H2,1H3
InChIKeyCIDAQCXJGDKXPY-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.07
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (PubChem CID 118746330) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
PubChem CID118746330
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESCOCCn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2
InChIInChI=1S/C17H22FN3O2/c1-22-9-7-21-12-14-6-8-23-16(17(14)20-21)11-19-10-13-2-4-15(18)5-3-13/h2-5,12,16,19H,6-11H2,1H3
InChIKeyCIDAQCXJGDKXPY-UHFFFAOYSA-N
XLogP2.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (CID 118746330) is N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is COCCn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The InChIKey is CIDAQCXJGDKXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-22-9-7-21-12-14-6-8-23-16(17(14)20-21)11-19-10-13-2-4-15(18)5-3-13/h2-5,12,16,19H,6-11H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine has a molecular weight of 319.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is sourced from PubChem (CID 118746330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).