tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate

C23H25BrN4O3 — CID 177055314

IUPACtert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate
SMILESCn1nc(Br)cc1CNC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H25BrN4O3/c1-23(2,3)31-22(30)26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21(29)25-14-19-13-20(24)27-28(19)4/h5-13H,14H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyDJWJUVDYIVAIPC-UHFFFAOYSA-N
MW485.38 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate (PubChem CID 177055314) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate
PubChem CID177055314
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Nametert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate
SMILESCn1nc(Br)cc1CNC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H25BrN4O3/c1-23(2,3)31-22(30)26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21(29)25-14-19-13-20(24)27-28(19)4/h5-13H,14H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyDJWJUVDYIVAIPC-UHFFFAOYSA-N
XLogP5.13
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate (CID 177055314) is tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate is Cn1nc(Br)cc1CNC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate?
The InChIKey is DJWJUVDYIVAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-23(2,3)31-22(30)26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21(29)25-14-19-13-20(24)27-28(19)4/h5-13H,14H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate has a molecular weight of 485.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 177055314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).