1-butyl-5-methylpyrazole-4-carboxylic acid

C9H14N2O2 — CID 61271851

IUPAC1-butyl-5-methylpyrazole-4-carboxylic acid
SMILESCCCCn1ncc(C(=O)O)c1C
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyABGVZDVGKJGKSV-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.69
Rot. Bonds4

About 1-butyl-5-methylpyrazole-4-carboxylic acid

1-butyl-5-methylpyrazole-4-carboxylic acid (PubChem CID 61271851) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-butyl-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-methylpyrazole-4-carboxylic acid
PubChem CID61271851
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-butyl-5-methylpyrazole-4-carboxylic acid
SMILESCCCCn1ncc(C(=O)O)c1C
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyABGVZDVGKJGKSV-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2775665
3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 3791012
1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-tert-Butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482039
1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
CID 2807771
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1133641
1-methyl-1H-pyrazole-3,4-dicarboxylic acid
CID 12659064
1-methyl-1H-pyrazole-4,5-dicarboxylic acid
CID 19623309
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-methylpyrazole-4-carboxylic acid (CID 61271851) is 1-butyl-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-methylpyrazole-4-carboxylic acid is CCCCn1ncc(C(=O)O)c1C.
What is the InChIKey of 1-butyl-5-methylpyrazole-4-carboxylic acid?
The InChIKey is ABGVZDVGKJGKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-butyl-5-methylpyrazole-4-carboxylic acid?
1-butyl-5-methylpyrazole-4-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61271851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).