1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid

C13H20N2O2 — CID 114990229

IUPAC1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
SMILESCc1cc(C)n(C2(C(=O)O)CCCCCC2)n1
InChIInChI=1S/C13H20N2O2/c1-10-9-11(2)15(14-10)13(12(16)17)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyULECJRLAPHAXSC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.63
Rot. Bonds2

About 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid

1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 114990229) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
PubChem CID114990229
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
SMILESCc1cc(C)n(C2(C(=O)O)CCCCCC2)n1
InChIInChI=1S/C13H20N2O2/c1-10-9-11(2)15(14-10)13(12(16)17)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyULECJRLAPHAXSC-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540059
3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
CID 82235944
1-[5-(2,5-dimethylphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81166963
1-(1,5-dimethylpyrazol-3-yl)cyclopentane-1-carboxylic acid
CID 82611606
1-[(1,5-dimethylpyrazole-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539320
1-imidazol-1-ylcyclooctane-1-carboxylic acid
CID 82235123
2-(3,5-dimethylpyrazol-1-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362411
6-(1-carboxycyclohexyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 134121637
2-(3,5-dimethylpyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 111446024
1-indazol-1-ylcyclopentane-1-carboxylic acid
CID 114996720
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 114990462
1-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445107

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid (CID 114990229) is 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid is Cc1cc(C)n(C2(C(=O)O)CCCCCC2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is ULECJRLAPHAXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-9-11(2)15(14-10)13(12(16)17)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid?
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114990229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).