(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C18H25N3O3 — CID 134705909

IUPAC(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(OCCO)cc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C18H25N3O3/c1-13-8-16(20-19-13)9-15-11-21(12-18(15)23)10-14-2-4-17(5-3-14)24-7-6-22/h2-5,8,15,18,22-23H,6-7,9-12H2,1H3,(H,19,20)/t15-,18+/m1/s1
InChIKeyBDRDYMHBOGEDNL-QAPCUYQASA-N
MW331.42 g/mol
LogP1.12
Rot. Bonds7

About (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134705909) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID134705909
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(OCCO)cc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C18H25N3O3/c1-13-8-16(20-19-13)9-15-11-21(12-18(15)23)10-14-2-4-17(5-3-14)24-7-6-22/h2-5,8,15,18,22-23H,6-7,9-12H2,1H3,(H,19,20)/t15-,18+/m1/s1
InChIKeyBDRDYMHBOGEDNL-QAPCUYQASA-N
XLogP1.12
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135097101
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134706501
(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134699837
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 134697462
(3R,4R)-1-[(2-aminopyrimidin-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134701240
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134700612
3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 135089966
3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134699639
(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134703504
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134707753
(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
CID 135089852

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134705909) is (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccc(OCCO)cc3)C[C@@H]2O)n[nH]1.
What is the InChIKey of (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is BDRDYMHBOGEDNL-QAPCUYQASA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-8-16(20-19-13)9-15-11-21(12-18(15)23)10-14-2-4-17(5-3-14)24-7-6-22/h2-5,8,15,18,22-23H,6-7,9-12H2,1H3,(H,19,20)/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 331.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134705909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).