(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid

C16H19N3O2 — CID 124833087

IUPAC(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cn1
InChIInChI=1S/C16H19N3O2/c1-18-9-13(7-17-18)14-10-19(11-15(14)16(20)21)8-12-5-3-2-4-6-12/h2-7,9,14-15H,8,10-11H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyCOZZSZXKTQJWGN-HUUCEWRRSA-N
MW285.35 g/mol
LogP1.72
Rot. Bonds4

About (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 124833087) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID124833087
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cn1
InChIInChI=1S/C16H19N3O2/c1-18-9-13(7-17-18)14-10-19(11-15(14)16(20)21)8-12-5-3-2-4-6-12/h2-7,9,14-15H,8,10-11H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyCOZZSZXKTQJWGN-HUUCEWRRSA-N
XLogP1.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (CID 124833087) is (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid is Cn1cc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cn1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is COZZSZXKTQJWGN-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-13(7-17-18)14-10-19(11-15(14)16(20)21)8-12-5-3-2-4-6-12/h2-7,9,14-15H,8,10-11H2,1H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124833087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).