1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid

C11H18N2O3 — CID 68584322

IUPAC1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWMHQGVXJEAXTIB-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds4

About 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid

1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid (PubChem CID 68584322) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
PubChem CID68584322
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWMHQGVXJEAXTIB-UHFFFAOYSA-N
XLogP1.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 68584245
1-tert-butyl-5-[(dipropylamino)methyl]pyrazole-4-carboxylic acid
CID 82187864
5-(2-methoxyethylamino)-1-methylpyrazole-4-carboxylic acid
CID 142758448
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630063
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
1-(2-methoxyethyl)imidazo[2,1-e]pyrazole-7-carboxylic acid
CID 172625364
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247083
4-(difluoromethyl)-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 62893011
4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 117225342

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid (CID 68584322) is 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid is COCCc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
The InChIKey is WMHQGVXJEAXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)13-9(5-6-16-4)8(7-12-13)10(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid?
1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68584322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).