tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate

C19H26N4O2 — CID 138498080

IUPACtert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
SMILESCc1cnn(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C19H26N4O2/c1-15-13-20-23(14-15)17-7-5-16(6-8-17)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyNNDATGTUUWIOEC-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 138498080) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID138498080
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nametert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
SMILESCc1cnn(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C19H26N4O2/c1-15-13-20-23(14-15)17-7-5-16(6-8-17)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyNNDATGTUUWIOEC-UHFFFAOYSA-N
XLogP3.24
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]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-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate (CID 138498080) is tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate is Cc1cnn(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is NNDATGTUUWIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-15-13-20-23(14-15)17-7-5-16(6-8-17)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 138498080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).