1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C14H17F6N3O — CID 171800833

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1(Cn2nc(C(C)(C)F)c(C(F)(F)F)c2C(N)=O)CC(F)(F)C1
InChIInChI=1S/C14H17F6N3O/c1-11(2,15)9-7(14(18,19)20)8(10(21)24)23(22-9)6-12(3)4-13(16,17)5-12/h4-6H2,1-3H3,(H2,21,24)
InChIKeyYVNHWVSSEROHMP-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.64
Rot. Bonds4

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800833) has the molecular formula C14H17F6N3O and a molecular weight of 357.30 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800833
Molecular FormulaC14H17F6N3O
Molecular Weight357.30 g/mol
Exact Mass357.13
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1(Cn2nc(C(C)(C)F)c(C(F)(F)F)c2C(N)=O)CC(F)(F)C1
InChIInChI=1S/C14H17F6N3O/c1-11(2,15)9-7(14(18,19)20)8(10(21)24)23(22-9)6-12(3)4-13(16,17)5-12/h4-6H2,1-3H3,(H2,21,24)
InChIKeyYVNHWVSSEROHMP-UHFFFAOYSA-N
XLogP3.64
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118759603
2,5-dimethyl-4-trifluoromethyl-2H-pyrazole-3-carboxylic acid amide
CID 57574505
1-[2,5-Dimethyl-4-(trifluoromethyl)pyrazol-3-yl]ethanone
CID 59942312
2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carboxamide
CID 88314267
1-(1-Methyl-3-(perfluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-5-yl)ethanone
CID 89662669
2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carbohydrazide
CID 118418742
N-Methoxy-N,1-dimethyl-3-(perfluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118607933
1,4-Dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 121456565
2,4-Dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 141469888
N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 142717358
Ethane;5-ethyl-1-methyl-4-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 145225023
4-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 154457523

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800833) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CC1(Cn2nc(C(C)(C)F)c(C(F)(F)F)c2C(N)=O)CC(F)(F)C1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YVNHWVSSEROHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6N3O/c1-11(2,15)9-7(14(18,19)20)8(10(21)24)23(22-9)6-12(3)4-13(16,17)5-12/h4-6H2,1-3H3,(H2,21,24).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 357.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).