N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide

C17H18F3N3O2 — CID 129354391

IUPACN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-6-4-12(5-7-13)16(24)22-14-9-21-23(10-14)11-15-3-1-2-8-25-15/h4-7,9-10,15H,1-3,8,11H2,(H,22,24)/t15-/m0/s1
InChIKeyIOBPLHNIYJNCHY-HNNXBMFYSA-N
MW353.34 g/mol
LogP3.72
Rot. Bonds4

About N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide

N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 129354391) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
PubChem CID129354391
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-6-4-12(5-7-13)16(24)22-14-9-21-23(10-14)11-15-3-1-2-8-25-15/h4-7,9-10,15H,1-3,8,11H2,(H,22,24)/t15-/m0/s1
InChIKeyIOBPLHNIYJNCHY-HNNXBMFYSA-N
XLogP3.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 121145309
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 129356006
4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145185
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
4-[(carbamoylamino)methyl]-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 136578207
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]indolizine-2-carboxamide
CID 129355829
3-(dimethylamino)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129356187
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 60782178

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide (CID 129354391) is N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is IOBPLHNIYJNCHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)13-6-4-12(5-7-13)16(24)22-14-9-21-23(10-14)11-15-3-1-2-8-25-15/h4-7,9-10,15H,1-3,8,11H2,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide?
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 353.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).