N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide

C11H8F5N5O — CID 122489470

IUPACN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide
SMILESO=CNCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F
InChIInChI=1S/C11H8F5N5O/c12-9(13)8-6(1-17-5-22)4-21(20-8)7-2-18-10(19-3-7)11(14,15)16/h2-5,9H,1H2,(H,17,22)
InChIKeyRIPPYRCJFLIARN-UHFFFAOYSA-N
MW321.21 g/mol
LogP1.86
Rot. Bonds5

About N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide

N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide (PubChem CID 122489470) has the molecular formula C11H8F5N5O and a molecular weight of 321.21 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide
PubChem CID122489470
Molecular FormulaC11H8F5N5O
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC NameN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide
SMILESO=CNCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F
InChIInChI=1S/C11H8F5N5O/c12-9(13)8-6(1-17-5-22)4-21(20-8)7-2-18-10(19-3-7)11(14,15)16/h2-5,9H,1H2,(H,17,22)
InChIKeyRIPPYRCJFLIARN-UHFFFAOYSA-N
XLogP1.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136512
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 122489027
N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136522
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]ethenamine
CID 167095431
2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136742
N-[[5-methoxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]formamide
CID 139563976
[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 58733868
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136645
3-(difluoromethyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 134203398
tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136444
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
CID 162613421

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide?
The IUPAC name of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide (CID 122489470) is N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide.
What is the SMILES notation for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide?
The canonical SMILES for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide is O=CNCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F.
What is the InChIKey of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide?
The InChIKey is RIPPYRCJFLIARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N5O/c12-9(13)8-6(1-17-5-22)4-21(20-8)7-2-18-10(19-3-7)11(14,15)16/h2-5,9H,1H2,(H,17,22).
What are the key properties of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide?
N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide has a molecular weight of 321.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide is sourced from PubChem (CID 122489470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).