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

C14H13N3O2 — CID 43565410

IUPAC1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1C(=O)O
InChIInChI=1S/C14H13N3O2/c1-9-13(14(18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyLZJPABPUJMPOJD-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.12
Rot. Bonds3

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

1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 43565410) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID43565410
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1C(=O)O
InChIInChI=1S/C14H13N3O2/c1-9-13(14(18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyLZJPABPUJMPOJD-UHFFFAOYSA-N
XLogP2.12
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 63881372
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 43565410) is 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2cccc(C#N)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LZJPABPUJMPOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-13(14(18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 255.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43565410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).