2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol

C31H33BrN4O — CID 142870363

IUPAC2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(/NCC1CCN(Cc2ccc3ccccc3c2)CC1)n1ncc(Br)c1C)c1ccccc1O
InChIInChI=1S/C31H33BrN4O/c1-22(28-9-5-6-10-30(28)37)17-31(36-23(2)29(32)20-34-36)33-19-24-13-15-35(16-14-24)21-25-11-12-26-7-3-4-8-27(26)18-25/h3-12,17-18,20,24,33,37H,1,13-16,19,21H2,2H3/b31-17-
InChIKeyZZEVFTOWAOHWQT-LJUMEUDFSA-N
MW557.54 g/mol
LogP6.83
Rot. Bonds8

About 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol

2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol (PubChem CID 142870363) has the molecular formula C31H33BrN4O and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol.

Molecular Properties

Compound Name2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol
PubChem CID142870363
Molecular FormulaC31H33BrN4O
Molecular Weight557.54 g/mol
Exact Mass556.18
IUPAC Name2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(/NCC1CCN(Cc2ccc3ccccc3c2)CC1)n1ncc(Br)c1C)c1ccccc1O
InChIInChI=1S/C31H33BrN4O/c1-22(28-9-5-6-10-30(28)37)17-31(36-23(2)29(32)20-34-36)33-19-24-13-15-35(16-14-24)21-25-11-12-26-7-3-4-8-27(26)18-25/h3-12,17-18,20,24,33,37H,1,13-16,19,21H2,2H3/b31-17-
InChIKeyZZEVFTOWAOHWQT-LJUMEUDFSA-N
XLogP6.83
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane
CID 143090512
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849796
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]naphthalene-2-carboxamide
CID 16895883
5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
CID 22068303
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
N-methyl-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-phenylacetamide
CID 10067903
N-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxamide
CID 131900167
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(naphthalen-2-ylmethyl)piperidine
CID 10367506
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol?
The IUPAC name of 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol (CID 142870363) is 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol.
What is the SMILES notation for 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol?
The canonical SMILES for 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol is C=C(/C=C(/NCC1CCN(Cc2ccc3ccccc3c2)CC1)n1ncc(Br)c1C)c1ccccc1O.
What is the InChIKey of 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol?
The InChIKey is ZZEVFTOWAOHWQT-LJUMEUDFSA-N. The full InChI is InChI=1S/C31H33BrN4O/c1-22(28-9-5-6-10-30(28)37)17-31(36-23(2)29(32)20-34-36)33-19-24-13-15-35(16-14-24)21-25-11-12-26-7-3-4-8-27(26)18-25/h3-12,17-18,20,24,33,37H,1,13-16,19,21H2,2H3/b31-17-.
What are the key properties of 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol?
2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol has a molecular weight of 557.54 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol is sourced from PubChem (CID 142870363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).