1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H16ClFN4O2 — CID 122046386

IUPAC1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C15H16ClFN4O2/c1-15(14(22)23)4-5-20(9-15)7-11-8-21(19-18-11)13-3-2-10(17)6-12(13)16/h2-3,6,8H,4-5,7,9H2,1H3,(H,22,23)
InChIKeyFQNTXDDEZHIIGB-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.36
Rot. Bonds4

About 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046386) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046386
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C15H16ClFN4O2/c1-15(14(22)23)4-5-20(9-15)7-11-8-21(19-18-11)13-3-2-10(17)6-12(13)16/h2-3,6,8H,4-5,7,9H2,1H3,(H,22,23)
InChIKeyFQNTXDDEZHIIGB-UHFFFAOYSA-N
XLogP2.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043530
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908373
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613
1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046242
1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol
CID 166273719

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046386) is 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)C1.
What is the InChIKey of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FQNTXDDEZHIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-15(14(22)23)4-5-20(9-15)7-11-8-21(19-18-11)13-3-2-10(17)6-12(13)16/h2-3,6,8H,4-5,7,9H2,1H3,(H,22,23).
What are the key properties of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 338.77 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).