2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

C21H23F4N3O2 — CID 66643078

IUPAC2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C2(C)CC2)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CCCO1
InChIInChI=1S/C21H23F4N3O2/c1-20(7-8-20)17-11-18(28(27(17)2)12-14-4-3-9-30-14)26-19(29)15-10-13(21(23,24)25)5-6-16(15)22/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b26-18-
InChIKeyKFWQUEINZSXDGG-ITYLOYPMSA-N
MW425.43 g/mol
LogP3.96
Rot. Bonds4

About 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide

2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (PubChem CID 66643078) has the molecular formula C21H23F4N3O2 and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
PubChem CID66643078
Molecular FormulaC21H23F4N3O2
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
SMILESCn1c(C2(C)CC2)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CCCO1
InChIInChI=1S/C21H23F4N3O2/c1-20(7-8-20)17-11-18(28(27(17)2)12-14-4-3-9-30-14)26-19(29)15-10-13(21(23,24)25)5-6-16(15)22/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b26-18-
InChIKeyKFWQUEINZSXDGG-ITYLOYPMSA-N
XLogP3.96
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643169
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
2-(azetidin-3-ylmethoxy)-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643030
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
CID 66643144
3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66698158
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446
N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazolidin-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643063
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 87421350

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide (CID 66643078) is 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is Cn1c(C2(C)CC2)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CCCO1.
What is the InChIKey of 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
The InChIKey is KFWQUEINZSXDGG-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H23F4N3O2/c1-20(7-8-20)17-11-18(28(27(17)2)12-14-4-3-9-30-14)26-19(29)15-10-13(21(23,24)25)5-6-16(15)22/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3/b26-18-.
What are the key properties of 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide has a molecular weight of 425.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).