benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate

C23H23N3O2 — CID 170463492

IUPACbenzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
SMILESCc1cc(C)n(-c2cccc(C#CCCNC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C23H23N3O2/c1-18-15-19(2)26(25-18)22-13-8-12-20(16-22)9-6-7-14-24-23(27)28-17-21-10-4-3-5-11-21/h3-5,8,10-13,15-16H,7,14,17H2,1-2H3,(H,24,27)
InChIKeyXHBRKGYAGIQETK-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.16
Rot. Bonds5

About benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463492) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
PubChem CID170463492
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Namebenzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
SMILESCc1cc(C)n(-c2cccc(C#CCCNC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C23H23N3O2/c1-18-15-19(2)26(25-18)22-13-8-12-20(16-22)9-6-7-14-24-23(27)28-17-21-10-4-3-5-11-21/h3-5,8,10-13,15-16H,7,14,17H2,1-2H3,(H,24,27)
InChIKeyXHBRKGYAGIQETK-UHFFFAOYSA-N
XLogP4.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
CID 170470424
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate (CID 170463492) is benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate is Cc1cc(C)n(-c2cccc(C#CCCNC(=O)OCc3ccccc3)c2)n1.
What is the InChIKey of benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate?
The InChIKey is XHBRKGYAGIQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-18-15-19(2)26(25-18)22-13-8-12-20(16-22)9-6-7-14-24-23(27)28-17-21-10-4-3-5-11-21/h3-5,8,10-13,15-16H,7,14,17H2,1-2H3,(H,24,27).
What are the key properties of benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate has a molecular weight of 373.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).