2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

C15H24N2O2 — CID 81021094

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCn1cc(CC2CC(C)(C)CCC2C(=O)O)cn1
InChIInChI=1S/C15H24N2O2/c1-4-17-10-11(9-16-17)7-12-8-15(2,3)6-5-13(12)14(18)19/h9-10,12-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyBFEKWRQZLRTMPO-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.97
Rot. Bonds4

About 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021094) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021094
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCn1cc(CC2CC(C)(C)CCC2C(=O)O)cn1
InChIInChI=1S/C15H24N2O2/c1-4-17-10-11(9-16-17)7-12-8-15(2,3)6-5-13(12)14(18)19/h9-10,12-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyBFEKWRQZLRTMPO-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 81013895
2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 155434033
2-[(1-ethylpyrazol-4-yl)methyl]cyclopentan-1-ol
CID 62127889
3-[(1-ethylpyrazol-4-yl)methyl]-2-methylcyclopentan-1-amine
CID 64909188
1-ethyl-4-(oxiran-2-ylmethyl)pyrazole
CID 115410523
4,4-dimethyl-2-pentylcyclohexane-1-carboxylic acid
CID 81021082
[2-[(1-ethylpyrazol-4-yl)methyl]-4-methylcyclohexyl]methanamine
CID 81010305
4-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 83261894
trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51392378
2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
CID 114965340
2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021177
1-(1-aminocyclopropyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116576739

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021094) is 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is CCn1cc(CC2CC(C)(C)CCC2C(=O)O)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is BFEKWRQZLRTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-17-10-11(9-16-17)7-12-8-15(2,3)6-5-13(12)14(18)19/h9-10,12-13H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 264.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).