methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate

C21H24BrN5O4 — CID 158530587

IUPACmethyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(Br)c(O)c3)CC2)cc1C(N)=O
InChIInChI=1S/C21H24BrN5O4/c1-31-19(29)11-17-15(20(24)30)13-27(25-17)21(4-7-23)5-8-26(9-6-21)12-14-2-3-16(22)18(28)10-14/h2-3,10,13,28H,4-6,8-9,11-12H2,1H3,(H2,24,30)
InChIKeyXDXBVDVUPSIVFN-UHFFFAOYSA-N
MW490.36 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate

methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate (PubChem CID 158530587) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
PubChem CID158530587
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Namemethyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(Br)c(O)c3)CC2)cc1C(N)=O
InChIInChI=1S/C21H24BrN5O4/c1-31-19(29)11-17-15(20(24)30)13-27(25-17)21(4-7-23)5-8-26(9-6-21)12-14-2-3-16(22)18(28)10-14/h2-3,10,13,28H,4-6,8-9,11-12H2,1H3,(H2,24,30)
InChIKeyXDXBVDVUPSIVFN-UHFFFAOYSA-N
XLogP2.07
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 147589416
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 157214321
Methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
CID 157395252
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 157395253
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2,6-difluoro-3-hydroxy-4-phenylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]acetate
CID 157406503
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 157685763
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 157691518
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 158390005
methyl N-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]carbamate
CID 132088169
Cyclopropyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 157690017
Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
CID 158530589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate (CID 158530587) is methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(Br)c(O)c3)CC2)cc1C(N)=O.
What is the InChIKey of methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The InChIKey is XDXBVDVUPSIVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-31-19(29)11-17-15(20(24)30)13-27(25-17)21(4-7-23)5-8-26(9-6-21)12-14-2-3-16(22)18(28)10-14/h2-3,10,13,28H,4-6,8-9,11-12H2,1H3,(H2,24,30).
What are the key properties of methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate has a molecular weight of 490.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[1-[(4-bromo-3-hydroxyphenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate is sourced from PubChem (CID 158530587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).