6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18ClFN4O2 — CID 3245671

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h3-7,9,11H,8,10H2,1-2H3,(H,24,28)
InChIKeyVQAXFCNJQLWNQU-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.25
Rot. Bonds5

About 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3245671) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3245671
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h3-7,9,11H,8,10H2,1-2H3,(H,24,28)
InChIKeyVQAXFCNJQLWNQU-UHFFFAOYSA-N
XLogP4.25
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3245671) is 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VQAXFCNJQLWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-12-17(8-14-5-6-15(23)9-19(14)22)13(2)27-20(26-12)18(11-25-27)21(28)24-10-16-4-3-7-29-16/h3-7,9,11H,8,10H2,1-2H3,(H,24,28).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3245671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).