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

C20H22N4O — CID 155501184

IUPAC(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccnn2-c2ccccc2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H22N4O/c25-20-15-23(13-17(20)12-16-6-9-21-10-7-16)14-19-8-11-22-24(19)18-4-2-1-3-5-18/h1-11,17,20,25H,12-15H2/t17-,20-/m1/s1
InChIKeyGSMUYTKBTVDQPJ-YLJYHZDGSA-N
MW334.42 g/mol
LogP2.30
Rot. Bonds5

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

(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 155501184) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID155501184
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccnn2-c2ccccc2)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H22N4O/c25-20-15-23(13-17(20)12-16-6-9-21-10-7-16)14-19-8-11-22-24(19)18-4-2-1-3-5-18/h1-11,17,20,25H,12-15H2/t17-,20-/m1/s1
InChIKeyGSMUYTKBTVDQPJ-YLJYHZDGSA-N
XLogP2.30
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 155501184) is (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccnn2-c2ccccc2)C[C@H]1Cc1ccncc1.
What is the InChIKey of (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is GSMUYTKBTVDQPJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20-15-23(13-17(20)12-16-6-9-21-10-7-16)14-19-8-11-22-24(19)18-4-2-1-3-5-18/h1-11,17,20,25H,12-15H2/t17-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 334.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155501184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).