3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

C18H13ClN4O4 — CID 164675038

IUPAC3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIInChI=1S/C18H13ClN4O4/c1-9-5-10-14(19)13(27-15(10)11(6-9)18(25)26)8-21-17(24)12-7-22-23-4-2-3-20-16(12)23/h2-7H,8H2,1H3,(H,21,24)(H,25,26)
InChIKeyPMGOIDPKQRWFDV-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.07
Rot. Bonds4

About 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164675038) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID164675038
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIInChI=1S/C18H13ClN4O4/c1-9-5-10-14(19)13(27-15(10)11(6-9)18(25)26)8-21-17(24)12-7-22-23-4-2-3-20-16(12)23/h2-7H,8H2,1H3,(H,21,24)(H,25,26)
InChIKeyPMGOIDPKQRWFDV-UHFFFAOYSA-N
XLogP3.07
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164675038) is 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1.
What is the InChIKey of 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is PMGOIDPKQRWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-9-5-10-14(19)13(27-15(10)11(6-9)18(25)26)8-21-17(24)12-7-22-23-4-2-3-20-16(12)23/h2-7H,8H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 384.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164675038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).