3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid

C9H11N3O2 — CID 86227386

IUPAC3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C#N)cc1C(=O)O
InChIInChI=1S/C9H11N3O2/c1-9(2,5-10)7-4-6(8(13)14)12(3)11-7/h4H,1-3H3,(H,13,14)
InChIKeyXMJMTCPZNQYOCD-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.92
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid

3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 86227386) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid
PubChem CID86227386
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(C)(C)C#N)cc1C(=O)O
InChIInChI=1S/C9H11N3O2/c1-9(2,5-10)7-4-6(8(13)14)12(3)11-7/h4H,1-3H3,(H,13,14)
InChIKeyXMJMTCPZNQYOCD-UHFFFAOYSA-N
XLogP0.92
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-amino-1-methylpyrazol-3-yl)-2-methylpropanenitrile
CID 69038672
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide
CID 71967815
4-chloro-6-(2-cyanopropan-2-yl)pyridine-2-carboxylic acid
CID 146289551
3-(dimethylamino)-1-methylpyrazole-5-carboxylic acid
CID 83864166
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
methyl 5-(2-cyanopropan-2-yl)-1-methylpyrazole-3-carboxylate
CID 121216192
2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 103097342
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid (CID 86227386) is 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(C)(C)C#N)cc1C(=O)O.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XMJMTCPZNQYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-9(2,5-10)7-4-6(8(13)14)12(3)11-7/h4H,1-3H3,(H,13,14).
What are the key properties of 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid?
3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 193.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 86227386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).