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

C24H22Cl2N4O — CID 135843840

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCC2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C24H22Cl2N4O/c1-15-22(24(31)29-13-5-8-20(29)16-6-3-2-4-7-16)23(30-21(28-15)11-12-27-30)17-9-10-18(25)19(26)14-17/h2-4,6-7,9-12,14,20,23,28H,5,8,13H2,1H3
InChIKeyMQXWFRZMYXNNRF-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.84
Rot. Bonds3

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

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone (PubChem CID 135843840) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone
PubChem CID135843840
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCC2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C24H22Cl2N4O/c1-15-22(24(31)29-13-5-8-20(29)16-6-3-2-4-7-16)23(30-21(28-15)11-12-27-30)17-9-10-18(25)19(26)14-17/h2-4,6-7,9-12,14,20,23,28H,5,8,13H2,1H3
InChIKeyMQXWFRZMYXNNRF-UHFFFAOYSA-N
XLogP5.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone (CID 135843840) is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-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-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone is CC1=C(C(=O)N2CCCC2c2ccccc2)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-phenylpyrrolidin-1-yl)methanone?
The InChIKey is MQXWFRZMYXNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c1-15-22(24(31)29-13-5-8-20(29)16-6-3-2-4-7-16)23(30-21(28-15)11-12-27-30)17-9-10-18(25)19(26)14-17/h2-4,6-7,9-12,14,20,23,28H,5,8,13H2,1H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone?
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-phenylpyrrolidin-1-yl)methanone has a molecular weight of 453.37 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 135843840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).