1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H20ClN3O2 — CID 165457312

IUPAC1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1nccc1C1CN(Cc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H19N3O2.ClH/c1-18-15(7-8-17-18)13-10-19(11-14(13)16(20)21)9-12-5-3-2-4-6-12;/h2-8,13-14H,9-11H2,1H3,(H,20,21);1H
InChIKeyPQXWGYXQNOURLJ-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.14
Rot. Bonds4

About 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride

1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 165457312) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID165457312
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1nccc1C1CN(Cc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H19N3O2.ClH/c1-18-15(7-8-17-18)13-10-19(11-14(13)16(20)21)9-12-5-3-2-4-6-12;/h2-8,13-14H,9-11H2,1H3,(H,20,21);1H
InChIKeyPQXWGYXQNOURLJ-UHFFFAOYSA-N
XLogP2.14
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457313
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(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
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 165457312) is 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.Cn1nccc1C1CN(Cc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is PQXWGYXQNOURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-18-15(7-8-17-18)13-10-19(11-14(13)16(20)21)9-12-5-3-2-4-6-12;/h2-8,13-14H,9-11H2,1H3,(H,20,21);1H.
What are the key properties of 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 165457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).