tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C30H40N4O3 — CID 137128492

IUPACtert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(O)c(-c2n[nH]c(C)c2-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1C(C)C
InChIInChI=1S/C30H40N4O3/c1-19(2)24-17-25(26(35)16-20(24)3)28-27(21(4)31-32-28)23-10-8-22(9-11-23)18-33-12-14-34(15-13-33)29(36)37-30(5,6)7/h8-11,16-17,19,35H,12-15,18H2,1-7H3,(H,31,32)
InChIKeyBFJMOVUMYCNQGD-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137128492) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID137128492
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Nametert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(O)c(-c2n[nH]c(C)c2-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1C(C)C
InChIInChI=1S/C30H40N4O3/c1-19(2)24-17-25(26(35)16-20(24)3)28-27(21(4)31-32-28)23-10-8-22(9-11-23)18-33-12-14-34(15-13-33)29(36)37-30(5,6)7/h8-11,16-17,19,35H,12-15,18H2,1-7H3,(H,31,32)
InChIKeyBFJMOVUMYCNQGD-UHFFFAOYSA-N
XLogP6.24
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 137128492) is tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is Cc1cc(O)c(-c2n[nH]c(C)c2-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1C(C)C.
What is the InChIKey of tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BFJMOVUMYCNQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19(2)24-17-25(26(35)16-20(24)3)28-27(21(4)31-32-28)23-10-8-22(9-11-23)18-33-12-14-34(15-13-33)29(36)37-30(5,6)7/h8-11,16-17,19,35H,12-15,18H2,1-7H3,(H,31,32).
What are the key properties of tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137128492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).