2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C12H16N4O2 — CID 61294277

IUPAC2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CCn2ccnc2)c(C)c1CC(=O)O
InChIInChI=1S/C12H16N4O2/c1-9-11(7-12(17)18)10(2)16(14-9)6-5-15-4-3-13-8-15/h3-4,8H,5-7H2,1-2H3,(H,17,18)
InChIKeyBDEKUPVTPIMZAH-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.02
Rot. Bonds5

About 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61294277) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61294277
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CCn2ccnc2)c(C)c1CC(=O)O
InChIInChI=1S/C12H16N4O2/c1-9-11(7-12(17)18)10(2)16(14-9)6-5-15-4-3-13-8-15/h3-4,8H,5-7H2,1-2H3,(H,17,18)
InChIKeyBDEKUPVTPIMZAH-UHFFFAOYSA-N
XLogP1.02
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-(2-imidazol-1-ylethyl)acetamide
CID 46957419
2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294445
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 54956296
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530
N-[[1-(3-imidazol-1-ylpropyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 61493166
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294442
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61294277) is 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(CCn2ccnc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BDEKUPVTPIMZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9-11(7-12(17)18)10(2)16(14-9)6-5-15-4-3-13-8-15/h3-4,8H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 248.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).