3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C23H21FN6O — CID 58628646

IUPAC3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(F)c3)c2n1
InChIInChI=1S/C23H21FN6O/c24-17-3-1-2-16(14-17)20-15-26-30-11-8-21(28-22(20)30)23(31)27-18-4-6-19(7-5-18)29-12-9-25-10-13-29/h1-8,11,14-15,25H,9-10,12-13H2,(H,27,31)
InChIKeyVGWXATJVYNLGQY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.20
Rot. Bonds4

About 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628646) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628646
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(F)c3)c2n1
InChIInChI=1S/C23H21FN6O/c24-17-3-1-2-16(14-17)20-15-26-30-11-8-21(28-22(20)30)23(31)27-18-4-6-19(7-5-18)29-12-9-25-10-13-29/h1-8,11,14-15,25H,9-10,12-13H2,(H,27,31)
InChIKeyVGWXATJVYNLGQY-UHFFFAOYSA-N
XLogP3.20
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628472
3-[4-(benzylamino)phenyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628881
3-(3,5-dichlorophenyl)-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628739
3-[4-(benzylamino)phenyl]-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628526
3-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628583
3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628524
3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628437
3-(3-chlorophenyl)-N-(3-methyl-4-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628643
N-(2-piperazin-1-ylphenyl)-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628849
3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628721
3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628629
3-(3-chlorophenyl)-N-[2-(3-piperazin-1-ylpropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;dihydrochloride
CID 162329103

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628646) is 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(F)c3)c2n1.
What is the InChIKey of 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is VGWXATJVYNLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-17-3-1-2-16(14-17)20-15-26-30-11-8-21(28-22(20)30)23(31)27-18-4-6-19(7-5-18)29-12-9-25-10-13-29/h1-8,11,14-15,25H,9-10,12-13H2,(H,27,31).
What are the key properties of 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).