N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine

C19H17ClFN3O2 — CID 166190178

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine
SMILESFc1ccc(-n2ccc(CNCc3cc(Cl)c4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C19H17ClFN3O2/c20-17-9-13(10-18-19(17)26-8-7-25-18)11-22-12-15-5-6-24(23-15)16-3-1-14(21)2-4-16/h1-6,9-10,22H,7-8,11-12H2
InChIKeyXRXVJRLZVYOHDT-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.73
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine (PubChem CID 166190178) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine
PubChem CID166190178
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine
SMILESFc1ccc(-n2ccc(CNCc3cc(Cl)c4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C19H17ClFN3O2/c20-17-9-13(10-18-19(17)26-8-7-25-18)11-22-12-15-5-6-24(23-15)16-3-1-14(21)2-4-16/h1-6,9-10,22H,7-8,11-12H2
InChIKeyXRXVJRLZVYOHDT-UHFFFAOYSA-N
XLogP3.73
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine (CID 166190178) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine is Fc1ccc(-n2ccc(CNCc3cc(Cl)c4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The InChIKey is XRXVJRLZVYOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c20-17-9-13(10-18-19(17)26-8-7-25-18)11-22-12-15-5-6-24(23-15)16-3-1-14(21)2-4-16/h1-6,9-10,22H,7-8,11-12H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine has a molecular weight of 373.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[1-(4-fluorophenyl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 166190178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).