1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid

C20H15N3O4 — CID 29095894

IUPAC1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2cccc3cc(-c4ccccc4)oc23)n1
InChIInChI=1S/C20H15N3O4/c1-23-11-14(20(25)26)17(22-23)19(24)21-15-9-5-8-13-10-16(27-18(13)15)12-6-3-2-4-7-12/h2-11H,1H3,(H,21,24)(H,25,26)
InChIKeyPFLGNTPSNZTMHR-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.78
Rot. Bonds4

About 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid

1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 29095894) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid
PubChem CID29095894
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2cccc3cc(-c4ccccc4)oc23)n1
InChIInChI=1S/C20H15N3O4/c1-23-11-14(20(25)26)17(22-23)19(24)21-15-9-5-8-13-10-16(27-18(13)15)12-6-3-2-4-7-12/h2-11H,1H3,(H,21,24)(H,25,26)
InChIKeyPFLGNTPSNZTMHR-UHFFFAOYSA-N
XLogP3.78
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid (CID 29095894) is 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(=O)Nc2cccc3cc(-c4ccccc4)oc23)n1.
What is the InChIKey of 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is PFLGNTPSNZTMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-23-11-14(20(25)26)17(22-23)19(24)21-15-9-5-8-13-10-16(27-18(13)15)12-6-3-2-4-7-12/h2-11H,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-phenyl-1-benzofuran-7-yl)carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29095894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).