4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid

C35H36Cl2N6O5 — CID 159598478

IUPAC4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(Cl)cc(CC(c3ccc(Cl)cc3)c3c(C(=O)O)nn(-c4cnc(N(C)C)nc4OC)c3C(C)C)c2=O)cc1
InChIInChI=1S/C35H36Cl2N6O5/c1-20(2)31-29(30(34(45)46)40-43(31)28-17-38-35(41(3)4)39-32(28)48-6)27(22-9-11-24(36)12-10-22)16-23-15-25(37)19-42(33(23)44)18-21-7-13-26(47-5)14-8-21/h7-15,17,19-20,27H,16,18H2,1-6H3,(H,45,46)
InChIKeyMLDQQGYWOSPUMO-UHFFFAOYSA-N
MW691.62 g/mol
LogP6.46
Rot. Bonds12

About 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid

4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 159598478) has the molecular formula C35H36Cl2N6O5 and a molecular weight of 691.62 g/mol. Its IUPAC name is 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID159598478
Molecular FormulaC35H36Cl2N6O5
Molecular Weight691.62 g/mol
Exact Mass690.21
IUPAC Name4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(Cl)cc(CC(c3ccc(Cl)cc3)c3c(C(=O)O)nn(-c4cnc(N(C)C)nc4OC)c3C(C)C)c2=O)cc1
InChIInChI=1S/C35H36Cl2N6O5/c1-20(2)31-29(30(34(45)46)40-43(31)28-17-38-35(41(3)4)39-32(28)48-6)27(22-9-11-24(36)12-10-22)16-23-15-25(37)19-42(33(23)44)18-21-7-13-26(47-5)14-8-21/h7-15,17,19-20,27H,16,18H2,1-6H3,(H,45,46)
InChIKeyMLDQQGYWOSPUMO-UHFFFAOYSA-N
XLogP6.46
TPSA124.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-[2-(dimethylamino)propanoyl]-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56707831
N-(5-chloro-2-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 949027
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
3-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)propanoic acid
CID 84752972
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial
CID 139608701

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 159598478) is 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid is COc1ccc(Cn2cc(Cl)cc(CC(c3ccc(Cl)cc3)c3c(C(=O)O)nn(-c4cnc(N(C)C)nc4OC)c3C(C)C)c2=O)cc1.
What is the InChIKey of 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is MLDQQGYWOSPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N6O5/c1-20(2)31-29(30(34(45)46)40-43(31)28-17-38-35(41(3)4)39-32(28)48-6)27(22-9-11-24(36)12-10-22)16-23-15-25(37)19-42(33(23)44)18-21-7-13-26(47-5)14-8-21/h7-15,17,19-20,27H,16,18H2,1-6H3,(H,45,46).
What are the key properties of 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid?
4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 691.62 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-1-(4-chlorophenyl)ethyl]-1-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 159598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).