bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one

C56H58BrCl4FN10O4 — CID 161059550

IUPACbromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESBrCC1CC1.C=CCCn1c(=O)cc2n1C(c1ccc(Cl)c(Cl)c1)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)=C(C)N2.CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2[nH]c(=O)cc2N1
InChIInChI=1S/C28H28Cl2FN5O2.C24H23Cl2N5O2.C4H7Br/c1-3-4-11-35-25(37)17-24-32-18(2)26(27(36(24)35)19-5-10-22(29)23(30)16-19)28(38)34-14-12-33(13-15-34)21-8-6-20(31)7-9-21;1-15-22(24(33)30-11-9-29(10-12-30)17-5-3-2-4-6-17)23(16-7-8-18(25)19(26)13-16)31-20(27-15)14-21(32)28-31;5-3-4-1-2-4/h3,5-10,16-17,27,32H,1,4,11-15H2,2H3;2-8,13-14,23,27H,9-12H2,1H3,(H,28,32);4H,1-3H2
InChIKeyUDFHSZXLWCQQBE-UHFFFAOYSA-N
MW1175.86 g/mol
LogP11.22
Rot. Bonds10

About bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one

bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 161059550) has the molecular formula C56H58BrCl4FN10O4 and a molecular weight of 1175.86 g/mol. Its IUPAC name is bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Namebromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID161059550
Molecular FormulaC56H58BrCl4FN10O4
Molecular Weight1175.86 g/mol
Exact Mass1172.26
IUPAC Namebromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESBrCC1CC1.C=CCCn1c(=O)cc2n1C(c1ccc(Cl)c(Cl)c1)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)=C(C)N2.CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2[nH]c(=O)cc2N1
InChIInChI=1S/C28H28Cl2FN5O2.C24H23Cl2N5O2.C4H7Br/c1-3-4-11-35-25(37)17-24-32-18(2)26(27(36(24)35)19-5-10-22(29)23(30)16-19)28(38)34-14-12-33(13-15-34)21-8-6-20(31)7-9-21;1-15-22(24(33)30-11-9-29(10-12-30)17-5-3-2-4-6-17)23(16-7-8-18(25)19(26)13-16)31-20(27-15)14-21(32)28-31;5-3-4-1-2-4/h3,5-10,16-17,27,32H,1,4,11-15H2,2H3;2-8,13-14,23,27H,9-12H2,1H3,(H,28,32);4H,1-3H2
InChIKeyUDFHSZXLWCQQBE-UHFFFAOYSA-N
XLogP11.22
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.86
LogP ≤ 511.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 161059550) is bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one is BrCC1CC1.C=CCCn1c(=O)cc2n1C(c1ccc(Cl)c(Cl)c1)C(C(=O)N1CCN(c3ccc(F)cc3)CC1)=C(C)N2.CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2[nH]c(=O)cc2N1.
What is the InChIKey of bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is UDFHSZXLWCQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O2.C24H23Cl2N5O2.C4H7Br/c1-3-4-11-35-25(37)17-24-32-18(2)26(27(36(24)35)19-5-10-22(29)23(30)16-19)28(38)34-14-12-33(13-15-34)21-8-6-20(31)7-9-21;1-15-22(24(33)30-11-9-29(10-12-30)17-5-3-2-4-6-17)23(16-7-8-18(25)19(26)13-16)31-20(27-15)14-21(32)28-31;5-3-4-1-2-4/h3,5-10,16-17,27,32H,1,4,11-15H2,2H3;2-8,13-14,23,27H,9-12H2,1H3,(H,28,32);4H,1-3H2.
What are the key properties of bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 1175.86 g/mol, XLogP of 11.22, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylcyclopropane;1-but-3-enyl-7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-one;7-(3,4-dichlorophenyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)-4,7-dihydro-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 161059550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).