(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane

C20H25Cl2N3 — CID 56662629

IUPAC(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C20H25Cl2N3/c1-18(2,3)17-6-9-25(24-17)13-19-11-20(19,7-8-23-12-19)14-4-5-15(21)16(22)10-14/h4-6,9-10,23H,7-8,11-13H2,1-3H3/t19-,20-/m1/s1
InChIKeyJQQXRQMPNKINQO-WOJBJXKFSA-N
MW378.35 g/mol
LogP4.81
Rot. Bonds3

About (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane

(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 56662629) has the molecular formula C20H25Cl2N3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
PubChem CID56662629
Molecular FormulaC20H25Cl2N3
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C20H25Cl2N3/c1-18(2,3)17-6-9-25(24-17)13-19-11-20(19,7-8-23-12-19)14-4-5-15(21)16(22)10-14/h4-6,9-10,23H,7-8,11-13H2,1-3H3/t19-,20-/m1/s1
InChIKeyJQQXRQMPNKINQO-WOJBJXKFSA-N
XLogP4.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (CID 56662629) is (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is CC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is JQQXRQMPNKINQO-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H25Cl2N3/c1-18(2,3)17-6-9-25(24-17)13-19-11-20(19,7-8-23-12-19)14-4-5-15(21)16(22)10-14/h4-6,9-10,23H,7-8,11-13H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 378.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56662629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).