[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone

C24H22Cl2N4O — CID 135843704

IUPAC[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C(c2ccccc2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H22Cl2N4O/c25-18-10-9-17(15-19(18)26)23-21(24(31)29-13-5-2-6-14-29)22(16-7-3-1-4-8-16)28-20-11-12-27-30(20)23/h1,3-4,7-12,15,23,28H,2,5-6,13-14H2
InChIKeyCTNMFUHWTJNQKV-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.63
Rot. Bonds3

About [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone

[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 135843704) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
PubChem CID135843704
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C(c2ccccc2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H22Cl2N4O/c25-18-10-9-17(15-19(18)26)23-21(24(31)29-13-5-2-6-14-29)22(16-7-3-1-4-8-16)28-20-11-12-27-30(20)23/h1,3-4,7-12,15,23,28H,2,5-6,13-14H2
InChIKeyCTNMFUHWTJNQKV-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 135843850
[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843686
[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135960824
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 135843863
5-cyclohexyl-7-(3,4-dichlorophenyl)-N,N-dipropyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843718
(2R)-1-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 136622137
7-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843758
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenoxyethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843906
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(methoxymethoxymethyl)pyrrolidin-1-yl]methanone
CID 135843830
7-(3,4-dichlorophenyl)-5-methyl-N,N-dipentyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843739
7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135843723
7-(3,4-dichlorophenyl)-N-ethyl-N-(2-methoxyethyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843961

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 135843704) is [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone is O=C(C1=C(c2ccccc2)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is CTNMFUHWTJNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c25-18-10-9-17(15-19(18)26)23-21(24(31)29-13-5-2-6-14-29)22(16-7-3-1-4-8-16)28-20-11-12-27-30(20)23/h1,3-4,7-12,15,23,28H,2,5-6,13-14H2.
What are the key properties of [7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone?
[7-(3,4-dichlorophenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 453.37 g/mol, XLogP of 5.63, 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-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 135843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).