formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol

C23H27N3O3 — CID 155971972

IUPACformic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccccc3-c3ccccc3)C[C@H]2O)n[nH]1.O=CO
InChIInChI=1S/C22H25N3O.CH2O2/c1-16-11-20(24-23-16)12-19-14-25(15-22(19)26)13-18-9-5-6-10-21(18)17-7-3-2-4-8-17;2-1-3/h2-11,19,22,26H,12-15H2,1H3,(H,23,24);1H,(H,2,3)/t19-,22-;/m1./s1
InChIKeyRCRLHOIFUVZNSJ-JENXBZAWSA-N
MW393.49 g/mol
LogP3.12
Rot. Bonds5

About formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol

formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 155971972) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Nameformic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol
PubChem CID155971972
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameformic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccccc3-c3ccccc3)C[C@H]2O)n[nH]1.O=CO
InChIInChI=1S/C22H25N3O.CH2O2/c1-16-11-20(24-23-16)12-19-14-25(15-22(19)26)13-18-9-5-6-10-21(18)17-7-3-2-4-8-17;2-1-3/h2-11,19,22,26H,12-15H2,1H3,(H,23,24);1H,(H,2,3)/t19-,22-;/m1./s1
InChIKeyRCRLHOIFUVZNSJ-JENXBZAWSA-N
XLogP3.12
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 135102736
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 135110500
3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134699639
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134707753
(3S,4R)-1-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135097101
(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705909
(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135093035
(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid
CID 154918892
[2-(4-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 134710279
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 134708972
(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134699837
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol (CID 155971972) is formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccccc3-c3ccccc3)C[C@H]2O)n[nH]1.O=CO.
What is the InChIKey of formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is RCRLHOIFUVZNSJ-JENXBZAWSA-N. The full InChI is InChI=1S/C22H25N3O.CH2O2/c1-16-11-20(24-23-16)12-19-14-25(15-22(19)26)13-18-9-5-6-10-21(18)17-7-3-2-4-8-17;2-1-3/h2-11,19,22,26H,12-15H2,1H3,(H,23,24);1H,(H,2,3)/t19-,22-;/m1./s1.
What are the key properties of formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol?
formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 393.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-phenylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155971972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).