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

C12H16N4O2 — CID 62126743

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCCn1cc(Cn2nc(C)c(C(=O)O)c2C)cn1
InChIInChI=1S/C12H16N4O2/c1-4-15-6-10(5-13-15)7-16-9(3)11(12(17)18)8(2)14-16/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyCNAQCIRVAJNSDQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.46
Rot. Bonds4

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

1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 62126743) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID62126743
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCCn1cc(Cn2nc(C)c(C(=O)O)c2C)cn1
InChIInChI=1S/C12H16N4O2/c1-4-15-6-10(5-13-15)7-16-9(3)11(12(17)18)8(2)14-16/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyCNAQCIRVAJNSDQ-UHFFFAOYSA-N
XLogP1.46
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 62127198
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62731738
N-ethyl-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62730637
1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604735
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
CID 19525377
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
ethyl 1-[(1-ethylpyrazol-4-yl)methyl]tetrazole-5-carboxylate
CID 79317933
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 63881372

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 62126743) is 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is CCn1cc(Cn2nc(C)c(C(=O)O)c2C)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is CNAQCIRVAJNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-15-6-10(5-13-15)7-16-9(3)11(12(17)18)8(2)14-16/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 62126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).