7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H16ClFN6O4 — CID 70310587

IUPAC7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1
InChIInChI=1S/C23H16ClFN6O4/c24-14-7-12(1-3-15(14)25)10-27-22(33)18-9-17(29-20-5-6-28-31(18)20)21(32)26-11-13-2-4-19-16(8-13)30-23(34)35-19/h1-9H,10-11H2,(H,26,32)(H,27,33)(H,30,34)
InChIKeyWJMBZWHYKDACHY-UHFFFAOYSA-N
MW494.87 g/mol
LogP2.82
Rot. Bonds6

About 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70310587) has the molecular formula C23H16ClFN6O4 and a molecular weight of 494.87 g/mol. Its IUPAC name is 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70310587
Molecular FormulaC23H16ClFN6O4
Molecular Weight494.87 g/mol
Exact Mass494.09
IUPAC Name7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1
InChIInChI=1S/C23H16ClFN6O4/c24-14-7-12(1-3-15(14)25)10-27-22(33)18-9-17(29-20-5-6-28-31(18)20)21(32)26-11-13-2-4-19-16(8-13)30-23(34)35-19/h1-9H,10-11H2,(H,26,32)(H,27,33)(H,30,34)
InChIKeyWJMBZWHYKDACHY-UHFFFAOYSA-N
XLogP2.82
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.87
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70310587) is 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1.
What is the InChIKey of 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is WJMBZWHYKDACHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O4/c24-14-7-12(1-3-15(14)25)10-27-22(33)18-9-17(29-20-5-6-28-31(18)20)21(32)26-11-13-2-4-19-16(8-13)30-23(34)35-19/h1-9H,10-11H2,(H,26,32)(H,27,33)(H,30,34).
What are the key properties of 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 494.87 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-chloro-4-fluorophenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70310587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).