benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

C16H17N5O3 — CID 57387295

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cn1cccn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N5O3/c17-7-9-18-15(22)14(11-21-10-4-8-19-21)20-16(23)24-12-13-5-2-1-3-6-13/h1-6,8,10,14H,9,11-12H2,(H,18,22)(H,20,23)/t14-/m0/s1
InChIKeyOJQLZTXAZBURTE-AWEZNQCLSA-N
MW327.34 g/mol
LogP0.82
Rot. Bonds7

About benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (PubChem CID 57387295) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
PubChem CID57387295
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cn1cccn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N5O3/c17-7-9-18-15(22)14(11-21-10-4-8-19-21)20-16(23)24-12-13-5-2-1-3-6-13/h1-6,8,10,14H,9,11-12H2,(H,18,22)(H,20,23)/t14-/m0/s1
InChIKeyOJQLZTXAZBURTE-AWEZNQCLSA-N
XLogP0.82
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate
CID 57387293
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benzyl (3S)-3-[(1-propan-2-ylpyrazole-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 97827760
benzyl (3R)-3-hydroxy-4-(1-pyrazol-1-ylpropan-2-ylamino)pyrrolidine-1-carboxylate
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benzyl N-[(1R)-2-[3-(aminomethyl)anilino]-1-(1-methylpyrazol-4-yl)-2-oxoethyl]carbamate
CID 177664798
[1-(5,5-Difluoro-hexyl)-1h-pyrazol-4-yl]-carbamic acid benzyl ester
CID 66928229
(2-fluorophenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928625
benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 91144272
benzyl N-[(2R)-3-(1-methylpyrazol-4-yl)-1-[[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 177908078
benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate
CID 178058393
benzyl N-[(2R)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-3-(1-methylpyrazol-4-yl)-1-oxopropan-2-yl]carbamate
CID 178139598
benzyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-4-yl]but-3-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (CID 57387295) is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is N#CCNC(=O)[C@H](Cn1cccn1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The InChIKey is OJQLZTXAZBURTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-7-9-18-15(22)14(11-21-10-4-8-19-21)20-16(23)24-12-13-5-2-1-3-6-13/h1-6,8,10,14H,9,11-12H2,(H,18,22)(H,20,23)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 57387295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).