[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone

C23H21Cl2N5O — CID 135843696

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCN2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C23H21Cl2N5O/c1-15-21(23(31)29-13-5-12-28(29)17-6-3-2-4-7-17)22(30-20(27-15)10-11-26-30)16-8-9-18(24)19(25)14-16/h2-4,6-11,14,22,27H,5,12-13H2,1H3
InChIKeyPOZQZEVSGXMJMD-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.13
Rot. Bonds3

About [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone (PubChem CID 135843696) has the molecular formula C23H21Cl2N5O and a molecular weight of 454.36 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone
PubChem CID135843696
Molecular FormulaC23H21Cl2N5O
Molecular Weight454.36 g/mol
Exact Mass453.11
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCN2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C23H21Cl2N5O/c1-15-21(23(31)29-13-5-12-28(29)17-6-3-2-4-7-17)22(30-20(27-15)10-11-26-30)16-8-9-18(24)19(25)14-16/h2-4,6-11,14,22,27H,5,12-13H2,1H3
InChIKeyPOZQZEVSGXMJMD-UHFFFAOYSA-N
XLogP5.13
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-394136
CID 135446049
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
9-(3,4-Dichlorophenyl)-5,6,7,9-tetrahydropyrazolo[5.1-b]quinazolin-8(4H)-one
CID 135494158
[7-(3,4-Dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135532460

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone (CID 135843696) is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone is CC1=C(C(=O)N2CCCN2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone?
The InChIKey is POZQZEVSGXMJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O/c1-15-21(23(31)29-13-5-12-28(29)17-6-3-2-4-7-17)22(30-20(27-15)10-11-26-30)16-8-9-18(24)19(25)14-16/h2-4,6-11,14,22,27H,5,12-13H2,1H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone?
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone has a molecular weight of 454.36 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrazolidin-1-yl)methanone is sourced from PubChem (CID 135843696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).