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

C23H21Cl2N5O — CID 135843817

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCC2c2ccccn2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C23H21Cl2N5O/c1-14-21(23(31)29-12-4-6-19(29)18-5-2-3-10-26-18)22(30-20(28-14)9-11-27-30)15-7-8-16(24)17(25)13-15/h2-3,5,7-11,13,19,22,28H,4,6,12H2,1H3
InChIKeyACEZCEGHKCIGHU-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.24
Rot. Bonds3

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

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (PubChem CID 135843817) 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-pyridin-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
PubChem CID135843817
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-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCC2c2ccccn2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C23H21Cl2N5O/c1-14-21(23(31)29-12-4-6-19(29)18-5-2-3-10-26-18)22(30-20(28-14)9-11-27-30)15-7-8-16(24)17(25)13-15/h2-3,5,7-11,13,19,22,28H,4,6,12H2,1H3
InChIKeyACEZCEGHKCIGHU-UHFFFAOYSA-N
XLogP5.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-394136
CID 135446049
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
CID 57396206
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198589
1-(3,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768472
N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768479
(S)-N-[1-(1-Cyclohexyl)ethyl]1-(3,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 44517704
(R)-N-[1-(1-Cyclohexyl)ethyl]1-(3,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482292
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3,4-Dichlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10646934
(3,4-Dichlorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10742699
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 15950753
4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(2-(dimethylamino)ethyl)benzamide
CID 24959043

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-pyridin-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (CID 135843817) is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-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-pyridin-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is CC1=C(C(=O)N2CCCC2c2ccccn2)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-pyridin-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is ACEZCEGHKCIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O/c1-14-21(23(31)29-12-4-6-19(29)18-5-2-3-10-26-18)22(30-20(28-14)9-11-27-30)15-7-8-16(24)17(25)13-15/h2-3,5,7-11,13,19,22,28H,4,6,12H2,1H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 454.36 g/mol, XLogP of 5.24, 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-pyridin-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 135843817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).