methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate

C22H23N3O2 — CID 42513786

IUPACmethyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23N3O2/c1-27-22(26)20-8-5-13-25(20)15-19-14-23-24-21(19)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyRDYFGBOTOQJEAT-FQEVSTJZSA-N
MW361.45 g/mol
LogP3.88
Rot. Bonds5

About methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42513786) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID42513786
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namemethyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23N3O2/c1-27-22(26)20-8-5-13-25(20)15-19-14-23-24-21(19)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyRDYFGBOTOQJEAT-FQEVSTJZSA-N
XLogP3.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 42513786) is methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is RDYFGBOTOQJEAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-22(26)20-8-5-13-25(20)15-19-14-23-24-21(19)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).