2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid

C12H16N4O2 — CID 65173008

IUPAC2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-8(2)16-5-4-10(14-16)7-15-9(3)13-6-11(15)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyKTSCSGKBDGURMA-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.72
Rot. Bonds4

About 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid

2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 65173008) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
PubChem CID65173008
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-8(2)16-5-4-10(14-16)7-15-9(3)13-6-11(15)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyKTSCSGKBDGURMA-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173009
2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 65172647
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
CID 64771130
methyl 2-methyl-3-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82869496
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172957
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740
3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 105404263
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 130604024
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazole-3-carboxylic acid
CID 64771668

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid (CID 65173008) is 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1ccn(C(C)C)n1.
What is the InChIKey of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is KTSCSGKBDGURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(2)16-5-4-10(14-16)7-15-9(3)13-6-11(15)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid?
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 65173008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).