3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

C13H18N4O2 — CID 3163613

IUPAC3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCCCCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C13H18N4O2/c1-4-5-6-17-9(3)12(8(2)16-17)10-7-11(13(18)19)15-14-10/h7H,4-6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyBSUAMELCXIVJLE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.39
Rot. Bonds5

About 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3163613) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID3163613
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCCCCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C13H18N4O2/c1-4-5-6-17-9(3)12(8(2)16-17)10-7-11(13(18)19)15-14-10/h7H,4-6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyBSUAMELCXIVJLE-UHFFFAOYSA-N
XLogP2.39
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 3163613) is 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is CCCCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C.
What is the InChIKey of 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is BSUAMELCXIVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-5-6-17-9(3)12(8(2)16-17)10-7-11(13(18)19)15-14-10/h7H,4-6H2,1-3H3,(H,14,15)(H,18,19).
What are the key properties of 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3163613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).