(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one

C19H20Cl2N2O2 — CID 175126722

IUPAC(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one
SMILESO=C1CCC[C@H](OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C19H20Cl2N2O2/c20-16-5-2-6-17(21)19(16)23-18(15(10-22-23)12-7-8-12)11-25-14-4-1-3-13(24)9-14/h2,5-6,10,12,14H,1,3-4,7-9,11H2/t14-/m0/s1
InChIKeyVLRJBYKHWNYZGF-AWEZNQCLSA-N
MW379.29 g/mol
LogP5.08
Rot. Bonds5

About (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one

(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one (PubChem CID 175126722) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one
PubChem CID175126722
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one
SMILESO=C1CCC[C@H](OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C19H20Cl2N2O2/c20-16-5-2-6-17(21)19(16)23-18(15(10-22-23)12-7-8-12)11-25-14-4-1-3-13(24)9-14/h2,5-6,10,12,14H,1,3-4,7-9,11H2/t14-/m0/s1
InChIKeyVLRJBYKHWNYZGF-AWEZNQCLSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one?
The IUPAC name of (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one (CID 175126722) is (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one is O=C1CCC[C@H](OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one?
The InChIKey is VLRJBYKHWNYZGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c20-16-5-2-6-17(21)19(16)23-18(15(10-22-23)12-7-8-12)11-25-14-4-1-3-13(24)9-14/h2,5-6,10,12,14H,1,3-4,7-9,11H2/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one?
(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one has a molecular weight of 379.29 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one is sourced from PubChem (CID 175126722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).