tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

C23H28F3N3O2 — CID 68681737

IUPACtert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESC=Cc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H28F3N3O2/c1-6-19-20(27-28(5)21(19)14-9-16(25)11-17(26)10-14)13-29(18-8-7-15(24)12-18)22(30)31-23(2,3)4/h6,9-11,15,18H,1,7-8,12-13H2,2-5H3/t15-,18+/m1/s1
InChIKeyPHIICRCCOXGDLK-QAPCUYQASA-N
MW435.49 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (PubChem CID 68681737) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
PubChem CID68681737
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESC=Cc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H28F3N3O2/c1-6-19-20(27-28(5)21(19)14-9-16(25)11-17(26)10-14)13-29(18-8-7-15(24)12-18)22(30)31-23(2,3)4/h6,9-11,15,18H,1,7-8,12-13H2,2-5H3/t15-,18+/m1/s1
InChIKeyPHIICRCCOXGDLK-QAPCUYQASA-N
XLogP5.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R)-N-((5-(3,5-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273537
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-5-phenylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682653
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
(1S,3R)-N-((5-(3,4-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270082
1-(5-(3,5-difluorophenyl)-3-(((1S,3R)-3-fluorocyclopentylamino)methyl)-4-methyl-1H-pyrazol-1-yl)propan-2-one
CID 45273547
Tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155521275
1-[3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532980
1-[1-(2,4-Difluoro-benzyl)-3-(4-fluoro-phenyl)-6-methyl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 71533616
US11142526, Example 221
CID 137533186
1-[2-(4-Fluorophenyl)pyrrolidinyl]-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]et han-1-one
CID 45924753
Tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155520602
Tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155531228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (CID 68681737) is tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is C=Cc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The InChIKey is PHIICRCCOXGDLK-QAPCUYQASA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-6-19-20(27-28(5)21(19)14-9-16(25)11-17(26)10-14)13-29(18-8-7-15(24)12-18)22(30)31-23(2,3)4/h6,9-11,15,18H,1,7-8,12-13H2,2-5H3/t15-,18+/m1/s1.
What are the key properties of tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate has a molecular weight of 435.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is sourced from PubChem (CID 68681737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).