(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C21H29N3O2 — CID 134706501

IUPAC(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C21H29N3O2/c1-15-10-18(23-22-15)11-17-13-24(14-21(17)25)12-16-6-8-20(9-7-16)26-19-4-2-3-5-19/h6-10,17,19,21,25H,2-5,11-14H2,1H3,(H,22,23)/t17-,21+/m1/s1
InChIKeyKMCDKRJWEFOFFD-UTKZUKDTSA-N
MW355.48 g/mol
LogP3.07
Rot. Bonds6

About (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134706501) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID134706501
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C21H29N3O2/c1-15-10-18(23-22-15)11-17-13-24(14-21(17)25)12-16-6-8-20(9-7-16)26-19-4-2-3-5-19/h6-10,17,19,21,25H,2-5,11-14H2,1H3,(H,22,23)/t17-,21+/m1/s1
InChIKeyKMCDKRJWEFOFFD-UTKZUKDTSA-N
XLogP3.07
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134706501) is (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@@H]2O)n[nH]1.
What is the InChIKey of (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KMCDKRJWEFOFFD-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-10-18(23-22-15)11-17-13-24(14-21(17)25)12-16-6-8-20(9-7-16)26-19-4-2-3-5-19/h6-10,17,19,21,25H,2-5,11-14H2,1H3,(H,22,23)/t17-,21+/m1/s1.
What are the key properties of (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 355.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134706501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).