benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate

C20H23N3O3 — CID 170463279

IUPACbenzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnn([C@@H]2CCCCO2)c1)OCc1ccccc1
InChIInChI=1S/C20H23N3O3/c24-20(26-16-17-8-2-1-3-9-17)21-12-6-4-10-18-14-22-23(15-18)19-11-5-7-13-25-19/h1-3,8-9,14-15,19H,5-7,11-13,16H2,(H,21,24)/t19-/m0/s1
InChIKeyXNSZVOBAZVLZTP-IBGZPJMESA-N
MW353.42 g/mol
LogP3.25
Rot. Bonds5

About benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate

benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate (PubChem CID 170463279) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate
PubChem CID170463279
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namebenzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnn([C@@H]2CCCCO2)c1)OCc1ccccc1
InChIInChI=1S/C20H23N3O3/c24-20(26-16-17-8-2-1-3-9-17)21-12-6-4-10-18-14-22-23(15-18)19-11-5-7-13-25-19/h1-3,8-9,14-15,19H,5-7,11-13,16H2,(H,21,24)/t19-/m0/s1
InChIKeyXNSZVOBAZVLZTP-IBGZPJMESA-N
XLogP3.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate
CID 170463540
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
CID 170463292
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170463191
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate (CID 170463279) is benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cnn([C@@H]2CCCCO2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate?
The InChIKey is XNSZVOBAZVLZTP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(26-16-17-8-2-1-3-9-17)21-12-6-4-10-18-14-22-23(15-18)19-11-5-7-13-25-19/h1-3,8-9,14-15,19H,5-7,11-13,16H2,(H,21,24)/t19-/m0/s1.
What are the key properties of benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate?
benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).