7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H14F2N4O3 — CID 59461220

IUPAC7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C21H14F2N4O3/c22-14-7-6-12(8-15(14)23)11-24-20(28)18-9-17(21(29)30)25-19-10-16(26-27(18)19)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,28)(H,29,30)
InChIKeyYPVOQQWLPXDWQY-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.30
Rot. Bonds5

About 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 59461220) has the molecular formula C21H14F2N4O3 and a molecular weight of 408.36 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID59461220
Molecular FormulaC21H14F2N4O3
Molecular Weight408.36 g/mol
Exact Mass408.10
IUPAC Name7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C21H14F2N4O3/c22-14-7-6-12(8-15(14)23)11-24-20(28)18-9-17(21(29)30)25-19-10-16(26-27(18)19)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,28)(H,29,30)
InChIKeyYPVOQQWLPXDWQY-UHFFFAOYSA-N
XLogP3.30
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 59461220) is 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)c1cc(C(=O)NCc2ccc(F)c(F)c2)n2nc(-c3ccccc3)cc2n1.
What is the InChIKey of 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is YPVOQQWLPXDWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3/c22-14-7-6-12(8-15(14)23)11-24-20(28)18-9-17(21(29)30)25-19-10-16(26-27(18)19)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,28)(H,29,30).
What are the key properties of 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59461220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).