4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 82881615

IUPAC4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CC2CC(C(C)(C)C)CCC2C(=O)O)n1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)12-5-6-14(15(19)20)11(9-12)10-13-7-8-18(4)17-13/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyCTYQYFMIBZSLMQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.13
Rot. Bonds3

About 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid

4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 82881615) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID82881615
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CC2CC(C(C)(C)C)CCC2C(=O)O)n1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)12-5-6-14(15(19)20)11(9-12)10-13-7-8-18(4)17-13/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyCTYQYFMIBZSLMQ-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620276
4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81020642
2-methyl-3-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82870749
3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 82868704
1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 82873513
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
4-methyl-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106104133
cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106104131
4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 82872608
2-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008175
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 82881615) is 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is Cn1ccc(CC2CC(C(C)(C)C)CCC2C(=O)O)n1.
What is the InChIKey of 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CTYQYFMIBZSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)12-5-6-14(15(19)20)11(9-12)10-13-7-8-18(4)17-13/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid?
4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).