N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C20H19ClFN3O2 — CID 78894861

IUPACN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClFN3O2/c1-13-17(11-23-16-6-7-18-19(10-16)27-9-8-26-18)20(21)25(24-13)12-14-2-4-15(22)5-3-14/h2-7,10,23H,8-9,11-12H2,1H3
InChIKeyARMKDDVHMPLABL-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.42
Rot. Bonds5

About N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 78894861) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID78894861
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClFN3O2/c1-13-17(11-23-16-6-7-18-19(10-16)27-9-8-26-18)20(21)25(24-13)12-14-2-4-15(22)5-3-14/h2-7,10,23H,8-9,11-12H2,1H3
InChIKeyARMKDDVHMPLABL-UHFFFAOYSA-N
XLogP4.42
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 78894861) is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ARMKDDVHMPLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-13-17(11-23-16-6-7-18-19(10-16)27-9-8-26-18)20(21)25(24-13)12-14-2-4-15(22)5-3-14/h2-7,10,23H,8-9,11-12H2,1H3.
What are the key properties of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 387.84 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 78894861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).