(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

C17H19Cl2N3 — CID 56659201

IUPAC(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H19Cl2N3/c1-12-4-6-21-22(12)11-16-9-17(16,5-7-20-10-16)13-2-3-14(18)15(19)8-13/h2-4,6,8,20H,5,7,9-11H2,1H3/t16?,17-/m1/s1
InChIKeyFTQFUQZSKDXZNW-ZYMOGRSISA-N
MW336.27 g/mol
LogP3.82
Rot. Bonds3

About (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56659201) has the molecular formula C17H19Cl2N3 and a molecular weight of 336.27 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56659201
Molecular FormulaC17H19Cl2N3
Molecular Weight336.27 g/mol
Exact Mass335.10
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H19Cl2N3/c1-12-4-6-21-22(12)11-16-9-17(16,5-7-20-10-16)13-2-3-14(18)15(19)8-13/h2-4,6,8,20H,5,7,9-11H2,1H3/t16?,17-/m1/s1
InChIKeyFTQFUQZSKDXZNW-ZYMOGRSISA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 56659201) is (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is Cc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is FTQFUQZSKDXZNW-ZYMOGRSISA-N. The full InChI is InChI=1S/C17H19Cl2N3/c1-12-4-6-21-22(12)11-16-9-17(16,5-7-20-10-16)13-2-3-14(18)15(19)8-13/h2-4,6,8,20H,5,7,9-11H2,1H3/t16?,17-/m1/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 336.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56659201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).