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

C17H17ClN2O3 — CID 24784836

IUPAC1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyMJUSLUQFEHEIHA-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.46
Rot. Bonds4

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

1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 24784836) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID24784836
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyMJUSLUQFEHEIHA-UHFFFAOYSA-N
XLogP4.46
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
Sodium 1-({5-chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 23696344
1-[(5-Chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11383800
1-{[5-chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-[trans-4-(methyloxy)cyclohexyl]-1H-pyrazole-3-carboxamide
CID 24783314
1-{[5-Chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide
CID 24784839
1-{[5-Chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-4-morpholinyl-1H-pyrazole-3-carboxamide
CID 24784840
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 24785079
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-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 24785862

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 24784836) is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12.
What is the InChIKey of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is MJUSLUQFEHEIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 24784836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).