4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid

C24H22ClN3O4 — CID 69133028

IUPAC4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(=O)O)cc2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C24H22ClN3O4/c1-13(2)20-11-17-9-19(25)10-18(22(17)32-20)12-28-14(3)8-21(27-28)26-23(29)15-4-6-16(7-5-15)24(30)31/h4-11,13H,12H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeySNLQVCAGMQAGGW-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.71
Rot. Bonds6

About 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid

4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid (PubChem CID 69133028) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid
PubChem CID69133028
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(=O)O)cc2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C24H22ClN3O4/c1-13(2)20-11-17-9-19(25)10-18(22(17)32-20)12-28-14(3)8-21(27-28)26-23(29)15-4-6-16(7-5-15)24(30)31/h4-11,13H,12H2,1-3H3,(H,30,31)(H,26,27,29)
InChIKeySNLQVCAGMQAGGW-UHFFFAOYSA-N
XLogP5.71
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68556147
N-[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 25004111
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid
CID 24785328
N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
CID 25005497
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19335188
tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 59225524
methyl 4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 19411591
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19393006
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-ethoxybenzamide
CID 19337140
tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate
CID 71070543

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid (CID 69133028) is 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid is Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12.
What is the InChIKey of 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is SNLQVCAGMQAGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-13(2)20-11-17-9-19(25)10-18(22(17)32-20)12-28-14(3)8-21(27-28)26-23(29)15-4-6-16(7-5-15)24(30)31/h4-11,13H,12H2,1-3H3,(H,30,31)(H,26,27,29).
What are the key properties of 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid?
4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 451.91 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 69133028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).