tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate

C16H19N5O2 — CID 54233451

IUPACtert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(NC#N)ccc1-n1cccn1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)18-10-12-9-13(19-11-17)5-6-14(12)21-8-4-7-20-21/h4-9,19H,10H2,1-3H3,(H,18,22)
InChIKeyQKWUANMLPWCMRU-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate

tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate (PubChem CID 54233451) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate
PubChem CID54233451
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(NC#N)ccc1-n1cccn1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)18-10-12-9-13(19-11-17)5-6-14(12)21-8-4-7-20-21/h4-9,19H,10H2,1-3H3,(H,18,22)
InChIKeyQKWUANMLPWCMRU-UHFFFAOYSA-N
XLogP2.79
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
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CID 134193569
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
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tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56539191
tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
CID 94462168
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate (CID 54233451) is tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(NC#N)ccc1-n1cccn1.
What is the InChIKey of tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate?
The InChIKey is QKWUANMLPWCMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)18-10-12-9-13(19-11-17)5-6-14(12)21-8-4-7-20-21/h4-9,19H,10H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate?
tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate is sourced from PubChem (CID 54233451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).