1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid

C12H15N3O2 — CID 65497999

IUPAC1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CC2(CC#N)CC2)c(C)c1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-10(11(16)17)9(2)15(14-8)7-12(3-4-12)5-6-13/h3-5,7H2,1-2H3,(H,16,17)
InChIKeyKNAZPFMKZNMALY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.89
Rot. Bonds4

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 65497999) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID65497999
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CC2(CC#N)CC2)c(C)c1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-10(11(16)17)9(2)15(14-8)7-12(3-4-12)5-6-13/h3-5,7H2,1-2H3,(H,16,17)
InChIKeyKNAZPFMKZNMALY-UHFFFAOYSA-N
XLogP1.89
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65498209
6-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
CID 65495456
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
[1-(cyanomethyl)cyclopropyl]methyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66125085
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
CID 82513910
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
CID 55065971

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 65497999) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(CC2(CC#N)CC2)c(C)c1C(=O)O.
What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is KNAZPFMKZNMALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-10(11(16)17)9(2)15(14-8)7-12(3-4-12)5-6-13/h3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 65497999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).