(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol

C18H24ClN3O3 — CID 56896724

IUPAC(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C18H24ClN3O3/c1-12-16(9-22-8-7-13(11-23)17(24)10-22)18(21(2)20-12)25-15-5-3-14(19)4-6-15/h3-6,13,17,23-24H,7-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyWZBZRZUQVHJDLJ-DYVFJYSZSA-N
MW365.86 g/mol
LogP2.35
Rot. Bonds5

About (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56896724) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56896724
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C18H24ClN3O3/c1-12-16(9-22-8-7-13(11-23)17(24)10-22)18(21(2)20-12)25-15-5-3-14(19)4-6-15/h3-6,13,17,23-24H,7-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyWZBZRZUQVHJDLJ-DYVFJYSZSA-N
XLogP2.35
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56896724) is (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1CN1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is WZBZRZUQVHJDLJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-12-16(9-22-8-7-13(11-23)17(24)10-22)18(21(2)20-12)25-15-5-3-14(19)4-6-15/h3-6,13,17,23-24H,7-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 365.86 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56896724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).