5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid

C13H18ClN5O2 — CID 104538802

IUPAC5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCc1nn(C)c(Cn2cc(CCCCC(=O)O)nn2)c1Cl
InChIInChI=1S/C13H18ClN5O2/c1-9-13(14)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-12(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyJLQPQYGILPIJIH-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.82
Rot. Bonds7

About 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid

5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538802) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538802
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCc1nn(C)c(Cn2cc(CCCCC(=O)O)nn2)c1Cl
InChIInChI=1S/C13H18ClN5O2/c1-9-13(14)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-12(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyJLQPQYGILPIJIH-UHFFFAOYSA-N
XLogP1.82
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539356
3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106220784
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 113424610
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid (CID 104538802) is 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid is Cc1nn(C)c(Cn2cc(CCCCC(=O)O)nn2)c1Cl.
What is the InChIKey of 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is JLQPQYGILPIJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-9-13(14)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-12(20)21/h7H,3-6,8H2,1-2H3,(H,20,21).
What are the key properties of 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 311.77 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).