(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C18H22BrN3O2 — CID 122038859

IUPAC(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H22BrN3O2/c1-12(2)17-13(10-21-9-3-4-16(21)18(23)24)11-22(20-17)15-7-5-14(19)6-8-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyPRPZWSRIRWYEMA-INIZCTEOSA-N
MW392.30 g/mol
LogP3.81
Rot. Bonds5

About (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038859) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038859
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H22BrN3O2/c1-12(2)17-13(10-21-9-3-4-16(21)18(23)24)11-22(20-17)15-7-5-14(19)6-8-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyPRPZWSRIRWYEMA-INIZCTEOSA-N
XLogP3.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124930
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119914161
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036635
N-[[(3S)-1-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]acetamide
CID 97085545
(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 28844042
(2R)-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119913872
(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124770
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083
1-[(1-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82868830

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 122038859) is (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is CC(C)c1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PRPZWSRIRWYEMA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-12(2)17-13(10-21-9-3-4-16(21)18(23)24)11-22(20-17)15-7-5-14(19)6-8-15/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 392.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).