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

C19H18F3N5O2S — CID 136797645

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C19H18F3N5O2S/c1-10-4-6-13(7-5-10)27-12(3)17(11(2)26-27)24-16(29)9-30-18-23-14(19(20,21)22)8-15(28)25-18/h4-8H,9H2,1-3H3,(H,24,29)(H,23,25,28)
InChIKeyRGRXGIDPBDWUIC-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.63
Rot. Bonds5

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

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136797645) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136797645
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C19H18F3N5O2S/c1-10-4-6-13(7-5-10)27-12(3)17(11(2)26-27)24-16(29)9-30-18-23-14(19(20,21)22)8-15(28)25-18/h4-8H,9H2,1-3H3,(H,24,29)(H,23,25,28)
InChIKeyRGRXGIDPBDWUIC-UHFFFAOYSA-N
XLogP3.63
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136797645) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RGRXGIDPBDWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-10-4-6-13(7-5-10)27-12(3)17(11(2)26-27)24-16(29)9-30-18-23-14(19(20,21)22)8-15(28)25-18/h4-8H,9H2,1-3H3,(H,24,29)(H,23,25,28).
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 437.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136797645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).