2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid

C17H12ClN5O4 — CID 164866828

IUPAC2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid
SMILESNc1nn2cccnc2c1C(=O)NCc1cc2cc(Cl)cc(C(=O)O)c2o1
InChIInChI=1S/C17H12ClN5O4/c18-9-4-8-5-10(27-13(8)11(6-9)17(25)26)7-21-16(24)12-14(19)22-23-3-1-2-20-15(12)23/h1-6H,7H2,(H2,19,22)(H,21,24)(H,25,26)
InChIKeyRNKLMKYJHDTTGO-UHFFFAOYSA-N
MW385.77 g/mol
LogP2.34
Rot. Bonds4

About 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid

2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid (PubChem CID 164866828) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid
PubChem CID164866828
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Name2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid
SMILESNc1nn2cccnc2c1C(=O)NCc1cc2cc(Cl)cc(C(=O)O)c2o1
InChIInChI=1S/C17H12ClN5O4/c18-9-4-8-5-10(27-13(8)11(6-9)17(25)26)7-21-16(24)12-14(19)22-23-3-1-2-20-15(12)23/h1-6H,7H2,(H2,19,22)(H,21,24)(H,25,26)
InChIKeyRNKLMKYJHDTTGO-UHFFFAOYSA-N
XLogP2.34
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid (CID 164866828) is 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid is Nc1nn2cccnc2c1C(=O)NCc1cc2cc(Cl)cc(C(=O)O)c2o1.
What is the InChIKey of 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid?
The InChIKey is RNKLMKYJHDTTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c18-9-4-8-5-10(27-13(8)11(6-9)17(25)26)7-21-16(24)12-14(19)22-23-3-1-2-20-15(12)23/h1-6H,7H2,(H2,19,22)(H,21,24)(H,25,26).
What are the key properties of 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid?
2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid has a molecular weight of 385.77 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]methyl]-5-chloro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).