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

C18H16F3N5O2S — CID 136797656

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H16F3N5O2S/c1-10-16(11(2)26(25-10)12-6-4-3-5-7-12)23-15(28)9-29-17-22-13(18(19,20)21)8-14(27)24-17/h3-8H,9H2,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyJHTPPBCYIMZJOU-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.32
Rot. Bonds5

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136797656) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136797656
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C18H16F3N5O2S/c1-10-16(11(2)26(25-10)12-6-4-3-5-7-12)23-15(28)9-29-17-22-13(18(19,20)21)8-14(27)24-17/h3-8H,9H2,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyJHTPPBCYIMZJOU-UHFFFAOYSA-N
XLogP3.32
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.32
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-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136797656) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is JHTPPBCYIMZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-10-16(11(2)26(25-10)12-6-4-3-5-7-12)23-15(28)9-29-17-22-13(18(19,20)21)8-14(27)24-17/h3-8H,9H2,1-2H3,(H,23,28)(H,22,24,27).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 423.42 g/mol, XLogP of 3.32, 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-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136797656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).