tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate

C23H24BrF2N5O2 — CID 172570317

IUPACtert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(Br)c(-c4ccncc4)n3)c(F)c2F)CC1
InChIInChI=1S/C23H24BrF2N5O2/c1-23(2,3)33-22(32)30-12-10-29(11-13-30)17-4-5-18(20(26)19(17)25)31-14-16(24)21(28-31)15-6-8-27-9-7-15/h4-9,14H,10-13H2,1-3H3
InChIKeyPBLWMRGTUXHMBM-UHFFFAOYSA-N
MW520.38 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate (PubChem CID 172570317) has the molecular formula C23H24BrF2N5O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate
PubChem CID172570317
Molecular FormulaC23H24BrF2N5O2
Molecular Weight520.38 g/mol
Exact Mass519.11
IUPAC Nametert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(Br)c(-c4ccncc4)n3)c(F)c2F)CC1
InChIInChI=1S/C23H24BrF2N5O2/c1-23(2,3)33-22(32)30-12-10-29(11-13-30)17-4-5-18(20(26)19(17)25)31-14-16(24)21(28-31)15-6-8-27-9-7-15/h4-9,14H,10-13H2,1-3H3
InChIKeyPBLWMRGTUXHMBM-UHFFFAOYSA-N
XLogP5.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[6-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 172570113
tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
CID 172569710
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569827
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[4-[4-[5-(difluoromethyl)-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569937
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate (CID 172570317) is tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(Br)c(-c4ccncc4)n3)c(F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate?
The InChIKey is PBLWMRGTUXHMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N5O2/c1-23(2,3)33-22(32)30-12-10-29(11-13-30)17-4-5-18(20(26)19(17)25)31-14-16(24)21(28-31)15-6-8-27-9-7-15/h4-9,14H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 520.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).