N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide

C30H25ClN6O3S — CID 136605660

IUPACN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C30H25ClN6O3S/c1-18-23(14-19-6-3-2-4-7-19)29(40)34-30(32-18)37-26(16-24(35-37)25-8-5-13-41-25)33-28(39)20-15-27(38)36(17-20)22-11-9-21(31)10-12-22/h2-13,16,20H,14-15,17H2,1H3,(H,33,39)(H,32,34,40)
InChIKeyQRXGWNUSEWEIEZ-UHFFFAOYSA-N
MW585.09 g/mol
LogP5.23
Rot. Bonds7

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 136605660) has the molecular formula C30H25ClN6O3S and a molecular weight of 585.09 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID136605660
Molecular FormulaC30H25ClN6O3S
Molecular Weight585.09 g/mol
Exact Mass584.14
IUPAC NameN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C30H25ClN6O3S/c1-18-23(14-19-6-3-2-4-7-19)29(40)34-30(32-18)37-26(16-24(35-37)25-8-5-13-41-25)33-28(39)20-15-27(38)36(17-20)22-11-9-21(31)10-12-22/h2-13,16,20H,14-15,17H2,1H3,(H,33,39)(H,32,34,40)
InChIKeyQRXGWNUSEWEIEZ-UHFFFAOYSA-N
XLogP5.23
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.09
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
CID 136605560
1-(4-fluorophenyl)-5-oxo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]pyrrolidine-3-carboxamide
CID 136605523
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 136605674
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
CID 136605644
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide
CID 136605573
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 136605629
ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate
CID 136605681
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 136605671
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 136604195
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136615168
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 136605677
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136615165

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 136605660) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QRXGWNUSEWEIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O3S/c1-18-23(14-19-6-3-2-4-7-19)29(40)34-30(32-18)37-26(16-24(35-37)25-8-5-13-41-25)33-28(39)20-15-27(38)36(17-20)22-11-9-21(31)10-12-22/h2-13,16,20H,14-15,17H2,1H3,(H,33,39)(H,32,34,40).
What are the key properties of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 585.09 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136605660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).