N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine

C17H21F2N3O — CID 45167612

IUPACN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine
SMILESCc1c(C(C)NC2CCOCC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3O/c1-11(21-14-5-7-23-8-6-14)15-10-20-22(12(15)2)17-4-3-13(18)9-16(17)19/h3-4,9-11,14,21H,5-8H2,1-2H3
InChIKeyYWCPSDVDOIZGCO-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.29
Rot. Bonds4

About N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine

N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine (PubChem CID 45167612) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine
PubChem CID45167612
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC NameN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine
SMILESCc1c(C(C)NC2CCOCC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3O/c1-11(21-14-5-7-23-8-6-14)15-10-20-22(12(15)2)17-4-3-13(18)9-16(17)19/h3-4,9-11,14,21H,5-8H2,1-2H3
InChIKeyYWCPSDVDOIZGCO-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine?
The IUPAC name of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine (CID 45167612) is N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine?
The canonical SMILES for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine is Cc1c(C(C)NC2CCOCC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine?
The InChIKey is YWCPSDVDOIZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-11(21-14-5-7-23-8-6-14)15-10-20-22(12(15)2)17-4-3-13(18)9-16(17)19/h3-4,9-11,14,21H,5-8H2,1-2H3.
What are the key properties of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine?
N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine has a molecular weight of 321.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]oxan-4-amine is sourced from PubChem (CID 45167612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).