(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol

C23H27Cl2N3O2 — CID 51038055

IUPAC(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyPDFAUYXBJDPBCE-FQEVSTJZSA-N
MW448.39 g/mol
LogP4.73
Rot. Bonds9

About (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (PubChem CID 51038055) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
PubChem CID51038055
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyPDFAUYXBJDPBCE-FQEVSTJZSA-N
XLogP4.73
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (CID 51038055) is (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The InChIKey is PDFAUYXBJDPBCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol has a molecular weight of 448.39 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 51038055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).