1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19ClN4O3 — CID 122015806

IUPAC1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2c(Cl)cccc2-n2ccnc2)C1
InChIInChI=1S/C17H19ClN4O3/c1-17(15(23)24)5-7-21(10-17)16(25)20-9-12-13(18)3-2-4-14(12)22-8-6-19-11-22/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,25)(H,23,24)
InChIKeyISNBPDSQFLLVBX-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.53
Rot. Bonds4

About 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122015806) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122015806
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2c(Cl)cccc2-n2ccnc2)C1
InChIInChI=1S/C17H19ClN4O3/c1-17(15(23)24)5-7-21(10-17)16(25)20-9-12-13(18)3-2-4-14(12)22-8-6-19-11-22/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,25)(H,23,24)
InChIKeyISNBPDSQFLLVBX-UHFFFAOYSA-N
XLogP2.53
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 3729504
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
N-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-2-methylpropan-2-amine
CID 63071720
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 131895324
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358
3-methyl-1-[(3-phenylmethoxy-4-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122013955

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122015806) is 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2c(Cl)cccc2-n2ccnc2)C1.
What is the InChIKey of 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ISNBPDSQFLLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-17(15(23)24)5-7-21(10-17)16(25)20-9-12-13(18)3-2-4-14(12)22-8-6-19-11-22/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).