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

C14H13N3O3 — CID 28952454

IUPAC5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(CC#N)cc2)c1C(=O)O
InChIInChI=1S/C14H13N3O3/c1-9-12(14(18)19)13(17(2)16-9)20-11-5-3-10(4-6-11)7-8-15/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeySZMJHGQVXCTXMY-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.29
Rot. Bonds4

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

5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 28952454) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID28952454
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(CC#N)cc2)c1C(=O)O
InChIInChI=1S/C14H13N3O3/c1-9-12(14(18)19)13(17(2)16-9)20-11-5-3-10(4-6-11)7-8-15/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeySZMJHGQVXCTXMY-UHFFFAOYSA-N
XLogP2.29
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
CID 11028273
CID 11028273
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
1,3-dimethyl-5-quinolin-7-yloxypyrazole-4-carboxylic acid
CID 107314073
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782
5-(4-ethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952346

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid (CID 28952454) is 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccc(CC#N)cc2)c1C(=O)O.
What is the InChIKey of 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is SZMJHGQVXCTXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-12(14(18)19)13(17(2)16-9)20-11-5-3-10(4-6-11)7-8-15/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28952454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).