tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate

C25H24BrF2N5O2 — CID 167421815

IUPACtert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(Br)cn3)c2)cc1
InChIInChI=1S/C25H24BrF2N5O2/c1-25(2,3)35-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(21-9-8-19(26)14-29-21)12-20-10-11-32(31-20)24(27)28/h4-11,13-15,22,24H,12H2,1-3H3
InChIKeyOSSXHODNUNTGDB-UHFFFAOYSA-N
MW544.40 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate

tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate (PubChem CID 167421815) has the molecular formula C25H24BrF2N5O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate
PubChem CID167421815
Molecular FormulaC25H24BrF2N5O2
Molecular Weight544.40 g/mol
Exact Mass543.11
IUPAC Nametert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(Br)cn3)c2)cc1
InChIInChI=1S/C25H24BrF2N5O2/c1-25(2,3)35-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(21-9-8-19(26)14-29-21)12-20-10-11-32(31-20)24(27)28/h4-11,13-15,22,24H,12H2,1-3H3
InChIKeyOSSXHODNUNTGDB-UHFFFAOYSA-N
XLogP6.09
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
Methyl 3-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 86720253
(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate
CID 87760964
Methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426459
Ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate
CID 118209119
Methyl 2-(bromomethyl)-5-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]benzoate
CID 137374171
methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate
CID 144648153
Methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
CID 162350820
2-[4-[[4-(5-Bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-[4-[[4-(6-Bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443250
Methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate
CID 167387772
[6-[2-[1-(Difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
CID 167421329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate?
The IUPAC name of tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate (CID 167421815) is tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate?
The canonical SMILES for tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(Br)cn3)c2)cc1.
What is the InChIKey of tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate?
The InChIKey is OSSXHODNUNTGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2N5O2/c1-25(2,3)35-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(21-9-8-19(26)14-29-21)12-20-10-11-32(31-20)24(27)28/h4-11,13-15,22,24H,12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate?
tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate has a molecular weight of 544.40 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate is sourced from PubChem (CID 167421815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).