N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine

C17H21F2N3O2 — CID 68682864

IUPACN-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine
SMILESCOCc1c(-c2cc(F)cc(F)c2)n[nH]c1CNC1CCOCC1
InChIInChI=1S/C17H21F2N3O2/c1-23-10-15-16(9-20-14-2-4-24-5-3-14)21-22-17(15)11-6-12(18)8-13(19)7-11/h6-8,14,20H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyLNMHKYWDBVNYSD-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.77
Rot. Bonds6

About N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine

N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine (PubChem CID 68682864) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine
PubChem CID68682864
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC NameN-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine
SMILESCOCc1c(-c2cc(F)cc(F)c2)n[nH]c1CNC1CCOCC1
InChIInChI=1S/C17H21F2N3O2/c1-23-10-15-16(9-20-14-2-4-24-5-3-14)21-22-17(15)11-6-12(18)8-13(19)7-11/h6-8,14,20H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyLNMHKYWDBVNYSD-UHFFFAOYSA-N
XLogP2.77
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine?
The IUPAC name of N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine (CID 68682864) is N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine?
The canonical SMILES for N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine is COCc1c(-c2cc(F)cc(F)c2)n[nH]c1CNC1CCOCC1.
What is the InChIKey of N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine?
The InChIKey is LNMHKYWDBVNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-23-10-15-16(9-20-14-2-4-24-5-3-14)21-22-17(15)11-6-12(18)8-13(19)7-11/h6-8,14,20H,2-5,9-10H2,1H3,(H,21,22).
What are the key properties of N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine?
N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine has a molecular weight of 337.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]oxan-4-amine is sourced from PubChem (CID 68682864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).