3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C24H23ClN6O — CID 58628306

IUPAC3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1N1CCNCC1)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C24H23ClN6O/c25-20-6-3-5-17(12-20)21-15-29-31-16-19(14-27-23(21)31)24(32)28-13-18-4-1-2-7-22(18)30-10-8-26-9-11-30/h1-7,12,14-16,26H,8-11,13H2,(H,28,32)
InChIKeyCUQDNRCITIJNKZ-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.39
Rot. Bonds5

About 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 58628306) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID58628306
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccccc1N1CCNCC1)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C24H23ClN6O/c25-20-6-3-5-17(12-20)21-15-29-31-16-19(14-27-23(21)31)24(32)28-13-18-4-1-2-7-22(18)30-10-8-26-9-11-30/h1-7,12,14-16,26H,8-11,13H2,(H,28,32)
InChIKeyCUQDNRCITIJNKZ-UHFFFAOYSA-N
XLogP3.39
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 58628306) is 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(NCc1ccccc1N1CCNCC1)c1cnc2c(-c3cccc(Cl)c3)cnn2c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CUQDNRCITIJNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-6-3-5-17(12-20)21-15-29-31-16-19(14-27-23(21)31)24(32)28-13-18-4-1-2-7-22(18)30-10-8-26-9-11-30/h1-7,12,14-16,26H,8-11,13H2,(H,28,32).
What are the key properties of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 58628306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).