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

C20H23N5O3S — CID 135532255

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C20H23N5O3S/c1-4-8-14-11-16(26)23-20(21-14)29-12-17(27)22-18-13(2)24(3)25(19(18)28)15-9-6-5-7-10-15/h5-7,9-11H,4,8,12H2,1-3H3,(H,22,27)(H,21,23,26)
InChIKeyWGCRADWTLXPWFV-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.25
Rot. Bonds7

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135532255) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135532255
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C20H23N5O3S/c1-4-8-14-11-16(26)23-20(21-14)29-12-17(27)22-18-13(2)24(3)25(19(18)28)15-9-6-5-7-10-15/h5-7,9-11H,4,8,12H2,1-3H3,(H,22,27)(H,21,23,26)
InChIKeyWGCRADWTLXPWFV-UHFFFAOYSA-N
XLogP2.25
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135532255) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WGCRADWTLXPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-8-14-11-16(26)23-20(21-14)29-12-17(27)22-18-13(2)24(3)25(19(18)28)15-9-6-5-7-10-15/h5-7,9-11H,4,8,12H2,1-3H3,(H,22,27)(H,21,23,26).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135532255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).