N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H28Cl2N4O — CID 135843766

IUPACN,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCN(CCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N4O/c1-4-6-12-27(13-7-5-2)22(29)20-15(3)26-19-10-11-25-28(19)21(20)16-8-9-17(23)18(24)14-16/h8-11,14,21,26H,4-7,12-13H2,1-3H3
InChIKeyRMEMYXFOBLZUSU-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.91
Rot. Bonds8

About N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135843766) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135843766
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC NameN,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCN(CCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N4O/c1-4-6-12-27(13-7-5-2)22(29)20-15(3)26-19-10-11-25-28(19)21(20)16-8-9-17(23)18(24)14-16/h8-11,14,21,26H,4-7,12-13H2,1-3H3
InChIKeyRMEMYXFOBLZUSU-UHFFFAOYSA-N
XLogP5.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bms-394136
CID 135446049
6-{[(1r)-1-(4-Chlorophenyl)ethyl]amino}-1-Cyclopentyl-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 136969934
6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-cyclopentyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135567004
5-benzyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 156013087
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135433132
CID 135443450
CID 135443450
[7-(3-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450037
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 135450069
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450097
[7-(2,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450098
[7-(3,5-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450099

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135843766) is N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCN(CCCC)C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RMEMYXFOBLZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O/c1-4-6-12-27(13-7-5-2)22(29)20-15(3)26-19-10-11-25-28(19)21(20)16-8-9-17(23)18(24)14-16/h8-11,14,21,26H,4-7,12-13H2,1-3H3.
What are the key properties of N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135843766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).