[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C23H27N3O2 — CID 97090874

IUPAC[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC[C@@H]3CCN(Cc4ccccc4)C3)cc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18-11-14-26(24-18)22-9-7-21(8-10-22)23(27)28-17-20-12-13-25(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3/t20-/m1/s1
InChIKeyTXEVVPQTOBCOIV-HXUWFJFHSA-N
MW377.49 g/mol
LogP3.95
Rot. Bonds6

About [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 97090874) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID97090874
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC[C@@H]3CCN(Cc4ccccc4)C3)cc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18-11-14-26(24-18)22-9-7-21(8-10-22)23(27)28-17-20-12-13-25(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3/t20-/m1/s1
InChIKeyTXEVVPQTOBCOIV-HXUWFJFHSA-N
XLogP3.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
(1-benzylpyrrolidin-3-yl)methyl 3-methoxynaphthalene-2-carboxylate
CID 10690882
(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
CID 67160398
(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
CID 67644736
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 91322289
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
1-benzyl-3-ethylpyrrolidine
CID 12648208

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 97090874) is [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OC[C@@H]3CCN(Cc4ccccc4)C3)cc2)CC1.
What is the InChIKey of [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is TXEVVPQTOBCOIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-11-14-26(24-18)22-9-7-21(8-10-22)23(27)28-17-20-12-13-25(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 377.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 97090874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).