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

C15H18N2O4 — CID 43565512

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1OC
InChIInChI=1S/C15H18N2O4/c1-9-14(15(18)19)10(2)17(16-9)8-11-5-6-12(20-3)13(7-11)21-4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyVNACINAZYYGYNS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.26
Rot. Bonds5

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

1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 43565512) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID43565512
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1OC
InChIInChI=1S/C15H18N2O4/c1-9-14(15(18)19)10(2)17(16-9)8-11-5-6-12(20-3)13(7-11)21-4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyVNACINAZYYGYNS-UHFFFAOYSA-N
XLogP2.26
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339469
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-ethylbutanamide
CID 19341132
4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500372
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502336
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 63881372
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19341335

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 43565512) is 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is COc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is VNACINAZYYGYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-14(15(18)19)10(2)17(16-9)8-11-5-6-12(20-3)13(7-11)21-4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43565512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).