2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C26H29N5O3S — CID 135449384

IUPAC2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1
InChIInChI=1S/C26H29N5O3S/c1-6-10-19-14-23(33)28-26(27-19)35-15-22(32)21-13-16(2)30(17(21)3)24-18(4)29(5)31(25(24)34)20-11-8-7-9-12-20/h7-9,11-14H,6,10,15H2,1-5H3,(H,27,28,33)
InChIKeyQJDCKXIOBQJYAN-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.90
Rot. Bonds8

About 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135449384) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135449384
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1
InChIInChI=1S/C26H29N5O3S/c1-6-10-19-14-23(33)28-26(27-19)35-15-22(32)21-13-16(2)30(17(21)3)24-18(4)29(5)31(25(24)34)20-11-8-7-9-12-20/h7-9,11-14H,6,10,15H2,1-5H3,(H,27,28,33)
InChIKeyQJDCKXIOBQJYAN-UHFFFAOYSA-N
XLogP3.90
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[2,5-Dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2507342
4-[3-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2535416
3-[1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile
CID 3679586
4-amino-2-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135401246
4-amino-2-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135414027
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
CID 135415390
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135415456
2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one
CID 135415517
4-amino-2-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490273
4-amino-2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135512372
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512428
4-[2,5-Dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2532054

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135449384) is 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1.
What is the InChIKey of 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is QJDCKXIOBQJYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-6-10-19-14-23(33)28-26(27-19)35-15-22(32)21-13-16(2)30(17(21)3)24-18(4)29(5)31(25(24)34)20-11-8-7-9-12-20/h7-9,11-14H,6,10,15H2,1-5H3,(H,27,28,33).
What are the key properties of 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 491.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).