(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol

C15H25N3O2 — CID 97384247

IUPAC(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1
InChIInChI=1S/C15H25N3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12/h9-10,12,14-15,19H,2-8,11H2,1H3/t14-,15+/m0/s1
InChIKeyGHJXKXUILXAWGU-LSDHHAIUSA-N
MW279.38 g/mol
LogP0.82
Rot. Bonds4

About (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol

(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 97384247) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
PubChem CID97384247
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1
InChIInChI=1S/C15H25N3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12/h9-10,12,14-15,19H,2-8,11H2,1H3/t14-,15+/m0/s1
InChIKeyGHJXKXUILXAWGU-LSDHHAIUSA-N
XLogP0.82
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol (CID 97384247) is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol is Cn1cc(C[C@H]2[C@H](O)CCN2CC2CCOCC2)cn1.
What is the InChIKey of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is GHJXKXUILXAWGU-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-17-10-13(9-16-17)8-14-15(19)2-5-18(14)11-12-3-6-20-7-4-12/h9-10,12,14-15,19H,2-8,11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol?
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 279.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 97384247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).