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

C18H21Cl2N3 — CID 56669563

IUPAC(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C18H21Cl2N3/c1-12-7-13(2)23(22-12)11-17-9-18(17,5-6-21-10-17)14-3-4-15(19)16(20)8-14/h3-4,7-8,21H,5-6,9-11H2,1-2H3/t17?,18-/m1/s1
InChIKeyFYXXTOJUMHTXEW-QRWMCTBCSA-N
MW350.29 g/mol
LogP4.13
Rot. Bonds3

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

(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56669563) has the molecular formula C18H21Cl2N3 and a molecular weight of 350.29 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56669563
Molecular FormulaC18H21Cl2N3
Molecular Weight350.29 g/mol
Exact Mass349.11
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C18H21Cl2N3/c1-12-7-13(2)23(22-12)11-17-9-18(17,5-6-21-10-17)14-3-4-15(19)16(20)8-14/h3-4,7-8,21H,5-6,9-11H2,1-2H3/t17?,18-/m1/s1
InChIKeyFYXXTOJUMHTXEW-QRWMCTBCSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.13
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-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 56669563) is (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is Cc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is FYXXTOJUMHTXEW-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H21Cl2N3/c1-12-7-13(2)23(22-12)11-17-9-18(17,5-6-21-10-17)14-3-4-15(19)16(20)8-14/h3-4,7-8,21H,5-6,9-11H2,1-2H3/t17?,18-/m1/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 350.29 g/mol, XLogP of 4.13, 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-[(3,5-dimethylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56669563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).