5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid

C17H18N2O3 — CID 24785328

IUPAC5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cccc2cc(C(C)C)oc12
InChIInChI=1S/C17H18N2O3/c1-10(2)15-8-12-5-4-6-13(16(12)22-15)9-19-11(3)7-14(18-19)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyMZBADQFVRQVMEI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.81
Rot. Bonds4

About 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid

5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid (PubChem CID 24785328) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid
PubChem CID24785328
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cccc2cc(C(C)C)oc12
InChIInChI=1S/C17H18N2O3/c1-10(2)15-8-12-5-4-6-13(16(12)22-15)9-19-11(3)7-14(18-19)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyMZBADQFVRQVMEI-UHFFFAOYSA-N
XLogP3.81
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-3-(3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 805325
1-{[5-chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-1H-pyrazole-3-carboxylic acid
CID 24784836
1-[[2-[(2,4-Difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11406237
1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methyl-1H-pyrazole-3-carboxylic Acid
CID 24785588
1-[(5-Chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 24785591
1-[(5-Chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methyl-1H-pyrazole-3-carboxylic Acid
CID 24785594
1-[(2-Tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 24785595
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
CID 25002355
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 57399080
3-[3-(1-benzofuran-2-yl)-4-formyl-1H-pyrazol-1-yl]propanoic acid
CID 895913
methyl 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16188798
1-[(6-Chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 57395493

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid (CID 24785328) is 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cccc2cc(C(C)C)oc12.
What is the InChIKey of 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is MZBADQFVRQVMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10(2)15-8-12-5-4-6-13(16(12)22-15)9-19-11(3)7-14(18-19)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid?
5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 24785328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).