2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid

C20H21F3N4O2 — CID 142503604

IUPAC2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(-c2ccn[nH]2)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-11-16(17(28)29)25-18(19(2,3)4)27(11)10-12-6-5-7-13(14-8-9-24-26-14)15(12)20(21,22)23/h5-9H,10H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyZVCVMKZWVUWNPZ-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.64
Rot. Bonds4

About 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid

2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 142503604) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID142503604
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(-c2ccn[nH]2)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-11-16(17(28)29)25-18(19(2,3)4)27(11)10-12-6-5-7-13(14-8-9-24-26-14)15(12)20(21,22)23/h5-9H,10H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyZVCVMKZWVUWNPZ-UHFFFAOYSA-N
XLogP4.64
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid (CID 142503604) is 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(-c2ccn[nH]2)c1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is ZVCVMKZWVUWNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-11-16(17(28)29)25-18(19(2,3)4)27(11)10-12-6-5-7-13(14-8-9-24-26-14)15(12)20(21,22)23/h5-9H,10H2,1-4H3,(H,24,26)(H,28,29).
What are the key properties of 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 142503604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).