1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one

C59H62Cl2N14O7 — CID 142754267

IUPAC1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
SMILESCOc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCN(C)CC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C59H62Cl2N14O7/c1-37-55(74(77)78)58(66-72(37)35-39-15-19-41(81-5)20-16-39)64-49-31-51(70-27-23-68(3)24-28-70)62-33-45(49)53(43-11-7-9-13-47(43)60)57(76)54(44-12-8-10-14-48(44)61)46-34-63-52(71-29-25-69(4)26-30-71)32-50(46)65-59-56(75(79)80)38(2)73(67-59)36-40-17-21-42(82-6)22-18-40/h7-22,31-34,53-54H,23-30,35-36H2,1-6H3,(H,62,64,66)(H,63,65,67)
InChIKeyHNQGRKKNXJQJSE-UHFFFAOYSA-N
MW1150.14 g/mol
LogP10.25
Rot. Bonds20

About 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one

1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one (PubChem CID 142754267) has the molecular formula C59H62Cl2N14O7 and a molecular weight of 1150.14 g/mol. Its IUPAC name is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
PubChem CID142754267
Molecular FormulaC59H62Cl2N14O7
Molecular Weight1150.14 g/mol
Exact Mass1148.43
IUPAC Name1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
SMILESCOc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCN(C)CC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C59H62Cl2N14O7/c1-37-55(74(77)78)58(66-72(37)35-39-15-19-41(81-5)20-16-39)64-49-31-51(70-27-23-68(3)24-28-70)62-33-45(49)53(43-11-7-9-13-47(43)60)57(76)54(44-12-8-10-14-48(44)61)46-34-63-52(71-29-25-69(4)26-30-71)32-50(46)65-59-56(75(79)80)38(2)73(67-59)36-40-17-21-42(82-6)22-18-40/h7-22,31-34,53-54H,23-30,35-36H2,1-6H3,(H,62,64,66)(H,63,65,67)
InChIKeyHNQGRKKNXJQJSE-UHFFFAOYSA-N
XLogP10.25
TPSA220.25 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.14
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one (CID 142754267) is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one is COc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)ncc3C(C(=O)C(c3ccccc3Cl)c3cnc(N4CCN(C)CC4)cc3Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one?
The InChIKey is HNQGRKKNXJQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62Cl2N14O7/c1-37-55(74(77)78)58(66-72(37)35-39-15-19-41(81-5)20-16-39)64-49-31-51(70-27-23-68(3)24-28-70)62-33-45(49)53(43-11-7-9-13-47(43)60)57(76)54(44-12-8-10-14-48(44)61)46-34-63-52(71-29-25-69(4)26-30-71)32-50(46)65-59-56(75(79)80)38(2)73(67-59)36-40-17-21-42(82-6)22-18-40/h7-22,31-34,53-54H,23-30,35-36H2,1-6H3,(H,62,64,66)(H,63,65,67).
What are the key properties of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one?
1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one has a molecular weight of 1150.14 g/mol, XLogP of 10.25, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 142754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).