tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate

C16H21N5O3 — CID 118408921

IUPACtert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)NN)nn1-c1ccccc1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)18-13-9-11(10-14(22)19-17)20-21(13)12-7-5-4-6-8-12/h4-9H,10,17H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyGSMFNWFELMOCGO-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate

tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate (PubChem CID 118408921) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate
PubChem CID118408921
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)NN)nn1-c1ccccc1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)18-13-9-11(10-14(22)19-17)20-21(13)12-7-5-4-6-8-12/h4-9H,10,17H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyGSMFNWFELMOCGO-UHFFFAOYSA-N
XLogP1.75
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
CID 15288287
tert-butyl N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]carbamate
CID 118408650
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
CID 118408649
2-(3,4-difluorophenyl)-N-(3-ethyl-1-phenylpyrazol-5-yl)acetamide
CID 162677721
4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
CID 129021340
phenyl N-[3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamate
CID 123321223
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
tert-butyl N-[3-tert-butyl-1-(3-morpholin-4-ylphenyl)pyrazol-5-yl]carbamate
CID 86686707
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
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tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
tert-butyl N-[(2S)-1-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 131749930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate (CID 118408921) is tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(CC(=O)NN)nn1-c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate?
The InChIKey is GSMFNWFELMOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)18-13-9-11(10-14(22)19-17)20-21(13)12-7-5-4-6-8-12/h4-9H,10,17H2,1-3H3,(H,18,23)(H,19,22).
What are the key properties of tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate?
tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 118408921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).