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

C15H20N4O — CID 97384241

IUPAC(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCn1cc(C[C@H]2[C@H](O)CCN2Cc2ccncc2)cn1
InChIInChI=1S/C15H20N4O/c1-18-10-13(9-17-18)8-14-15(20)4-7-19(14)11-12-2-5-16-6-3-12/h2-3,5-6,9-10,14-15,20H,4,7-8,11H2,1H3/t14-,15+/m0/s1
InChIKeyJYRVPGIJUPPZOC-LSDHHAIUSA-N
MW272.35 g/mol
LogP0.99
Rot. Bonds4

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

(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 97384241) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID97384241
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCn1cc(C[C@H]2[C@H](O)CCN2Cc2ccncc2)cn1
InChIInChI=1S/C15H20N4O/c1-18-10-13(9-17-18)8-14-15(20)4-7-19(14)11-12-2-5-16-6-3-12/h2-3,5-6,9-10,14-15,20H,4,7-8,11H2,1H3/t14-,15+/m0/s1
InChIKeyJYRVPGIJUPPZOC-LSDHHAIUSA-N
XLogP0.99
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.99
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-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 97384241) is (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol is Cn1cc(C[C@H]2[C@H](O)CCN2Cc2ccncc2)cn1.
What is the InChIKey of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is JYRVPGIJUPPZOC-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18-10-13(9-17-18)8-14-15(20)4-7-19(14)11-12-2-5-16-6-3-12/h2-3,5-6,9-10,14-15,20H,4,7-8,11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 272.35 g/mol, XLogP of 0.99, 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-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 97384241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).