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

C22H16ClFN6O2S — CID 59460910

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12)c1ccc(C#N)s1
InChIInChI=1S/C22H16ClFN6O2S/c1-12(19-5-3-14(10-25)33-19)28-22(32)18-9-17(29-20-6-7-27-30(18)20)21(31)26-11-13-2-4-16(24)15(23)8-13/h2-9,12H,11H2,1H3,(H,26,31)(H,28,32)
InChIKeyAEWYKYSCRZZEAQ-UHFFFAOYSA-N
MW482.93 g/mol
LogP3.88
Rot. Bonds6

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

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460910) has the molecular formula C22H16ClFN6O2S and a molecular weight of 482.93 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460910
Molecular FormulaC22H16ClFN6O2S
Molecular Weight482.93 g/mol
Exact Mass482.07
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12)c1ccc(C#N)s1
InChIInChI=1S/C22H16ClFN6O2S/c1-12(19-5-3-14(10-25)33-19)28-22(32)18-9-17(29-20-6-7-27-30(18)20)21(31)26-11-13-2-4-16(24)15(23)8-13/h2-9,12H,11H2,1H3,(H,26,31)(H,28,32)
InChIKeyAEWYKYSCRZZEAQ-UHFFFAOYSA-N
XLogP3.88
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460910) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12)c1ccc(C#N)s1.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is AEWYKYSCRZZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2S/c1-12(19-5-3-14(10-25)33-19)28-22(32)18-9-17(29-20-6-7-27-30(18)20)21(31)26-11-13-2-4-16(24)15(23)8-13/h2-9,12H,11H2,1H3,(H,26,31)(H,28,32).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 482.93 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1-(5-cyanothiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).