(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol

C15H21ClN4O3 — CID 56905355

IUPAC(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CC[C@H](CO)[C@@H](O)C2)no1
InChIInChI=1S/C15H21ClN4O3/c1-9-5-12(18-23-9)14-11(15(16)19(2)17-14)6-20-4-3-10(8-21)13(22)7-20/h5,10,13,21-22H,3-4,6-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyAPZWJAWNXSSQTL-MFKMUULPSA-N
MW340.81 g/mol
LogP1.21
Rot. Bonds4

About (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56905355) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56905355
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CC[C@H](CO)[C@@H](O)C2)no1
InChIInChI=1S/C15H21ClN4O3/c1-9-5-12(18-23-9)14-11(15(16)19(2)17-14)6-20-4-3-10(8-21)13(22)7-20/h5,10,13,21-22H,3-4,6-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyAPZWJAWNXSSQTL-MFKMUULPSA-N
XLogP1.21
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56905355) is (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol is Cc1cc(-c2nn(C)c(Cl)c2CN2CC[C@H](CO)[C@@H](O)C2)no1.
What is the InChIKey of (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is APZWJAWNXSSQTL-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-9-5-12(18-23-9)14-11(15(16)19(2)17-14)6-20-4-3-10(8-21)13(22)7-20/h5,10,13,21-22H,3-4,6-8H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 340.81 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56905355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).