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

C18H19ClN2O3 — CID 24785595

IUPAC1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)(C)C)oc12
InChIInChI=1S/C18H19ClN2O3/c1-10-5-14(17(22)23)20-21(10)9-12-7-13(19)6-11-8-15(18(2,3)4)24-16(11)12/h5-8H,9H2,1-4H3,(H,22,23)
InChIKeyYGQADMCSXYDXIE-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.64
Rot. Bonds3

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

1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 24785595) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID24785595
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)(C)C)oc12
InChIInChI=1S/C18H19ClN2O3/c1-10-5-14(17(22)23)20-21(10)9-12-7-13(19)6-11-8-15(18(2,3)4)24-16(11)12/h5-8H,9H2,1-4H3,(H,22,23)
InChIKeyYGQADMCSXYDXIE-UHFFFAOYSA-N
XLogP4.64
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 24785595) is 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)(C)C)oc12.
What is the InChIKey of 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is YGQADMCSXYDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-10-5-14(17(22)23)20-21(10)9-12-7-13(19)6-11-8-15(18(2,3)4)24-16(11)12/h5-8H,9H2,1-4H3,(H,22,23).
What are the key properties of 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 346.81 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 24785595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).