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

C28H35ClN6O — CID 142822727

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane
SMILESCC.CC.O=C(NCc1ccccc1N1CCNCC1)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C24H23ClN6O.2C2H6/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;2*1-2/h1-7,12,14-16,26H,8-11,13H2,(H,28,32);2*1-2H3
InChIKeyWWPDTIVTSKXMNZ-UHFFFAOYSA-N
MW507.08 g/mol
LogP5.44
Rot. Bonds5

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

3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane (PubChem CID 142822727) has the molecular formula C28H35ClN6O and a molecular weight of 507.08 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane
PubChem CID142822727
Molecular FormulaC28H35ClN6O
Molecular Weight507.08 g/mol
Exact Mass506.26
IUPAC Name3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane
SMILESCC.CC.O=C(NCc1ccccc1N1CCNCC1)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C24H23ClN6O.2C2H6/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;2*1-2/h1-7,12,14-16,26H,8-11,13H2,(H,28,32);2*1-2H3
InChIKeyWWPDTIVTSKXMNZ-UHFFFAOYSA-N
XLogP5.44
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 55.44
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;ethane?
The IUPAC name of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane (CID 142822727) is 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane is CC.CC.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;ethane?
The InChIKey is WWPDTIVTSKXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O.2C2H6/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;2*1-2/h1-7,12,14-16,26H,8-11,13H2,(H,28,32);2*1-2H3.
What are the key properties of 3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane?
3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane has a molecular weight of 507.08 g/mol, XLogP of 5.44, 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;ethane is sourced from PubChem (CID 142822727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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