7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide

C26H26Cl2N6O3 — CID 90973774

IUPAC7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide
SMILESCNC(=O)n1c(=O)cc2n1C(c1cccc(Cl)c1Cl)C(C(=O)N1CCN(c3ccccc3)CC1)C(C)=N2
InChIInChI=1S/C26H26Cl2N6O3/c1-16-22(25(36)32-13-11-31(12-14-32)17-7-4-3-5-8-17)24(18-9-6-10-19(27)23(18)28)33-20(30-16)15-21(35)34(33)26(37)29-2/h3-10,15,22,24H,11-14H2,1-2H3,(H,29,37)
InChIKeyHCLXMXXAVWXJMT-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.80
Rot. Bonds3

About 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide

7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide (PubChem CID 90973774) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide
PubChem CID90973774
Molecular FormulaC26H26Cl2N6O3
Molecular Weight541.44 g/mol
Exact Mass540.14
IUPAC Name7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide
SMILESCNC(=O)n1c(=O)cc2n1C(c1cccc(Cl)c1Cl)C(C(=O)N1CCN(c3ccccc3)CC1)C(C)=N2
InChIInChI=1S/C26H26Cl2N6O3/c1-16-22(25(36)32-13-11-31(12-14-32)17-7-4-3-5-8-17)24(18-9-6-10-19(27)23(18)28)33-20(30-16)15-21(35)34(33)26(37)29-2/h3-10,15,22,24H,11-14H2,1-2H3,(H,29,37)
InChIKeyHCLXMXXAVWXJMT-UHFFFAOYSA-N
XLogP3.80
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide?
The IUPAC name of 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide (CID 90973774) is 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide.
What is the SMILES notation for 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide?
The canonical SMILES for 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide is CNC(=O)n1c(=O)cc2n1C(c1cccc(Cl)c1Cl)C(C(=O)N1CCN(c3ccccc3)CC1)C(C)=N2.
What is the InChIKey of 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide?
The InChIKey is HCLXMXXAVWXJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-16-22(25(36)32-13-11-31(12-14-32)17-7-4-3-5-8-17)24(18-9-6-10-19(27)23(18)28)33-20(30-16)15-21(35)34(33)26(37)29-2/h3-10,15,22,24H,11-14H2,1-2H3,(H,29,37).
What are the key properties of 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide?
7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide has a molecular weight of 541.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 90973774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).