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

C19H18F3N5O2S — CID 136706640

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H18F3N5O2S/c1-10-16(11(2)27(26-10)13-7-5-4-6-8-13)25-17(29)12(3)30-18-23-14(19(20,21)22)9-15(28)24-18/h4-9,12H,1-3H3,(H,25,29)(H,23,24,28)
InChIKeyMTAGAQZFGVZBLA-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.71
Rot. Bonds5

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136706640) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136706640
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C19H18F3N5O2S/c1-10-16(11(2)27(26-10)13-7-5-4-6-8-13)25-17(29)12(3)30-18-23-14(19(20,21)22)9-15(28)24-18/h4-9,12H,1-3H3,(H,25,29)(H,23,24,28)
InChIKeyMTAGAQZFGVZBLA-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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]propanamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136706640) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Sc1nc(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]propanamide?
The InChIKey is MTAGAQZFGVZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-10-16(11(2)27(26-10)13-7-5-4-6-8-13)25-17(29)12(3)30-18-23-14(19(20,21)22)9-15(28)24-18/h4-9,12H,1-3H3,(H,25,29)(H,23,24,28).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 437.45 g/mol, XLogP of 3.71, 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]propanamide is sourced from PubChem (CID 136706640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).