tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane

C25H40N6O3 — CID 172573806

IUPACtert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane
SMILESC=Cc1c(CN(CCOc2c(/C(=C/C)N=C)cnn2C)C(=O)OC(C)(C)C)nn(C)c1C.CC
InChIInChI=1S/C23H34N6O3.C2H6/c1-10-17-16(3)27(8)26-20(17)15-29(22(30)32-23(4,5)6)12-13-31-21-18(14-25-28(21)9)19(11-2)24-7;1-2/h10-11,14H,1,7,12-13,15H2,2-6,8-9H3;1-2H3/b19-11-;
InChIKeyHQVSISSBBXFYCU-XHFAFUTOSA-N
MW472.63 g/mol
LogP5.01
Rot. Bonds9

About tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane

tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane (PubChem CID 172573806) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane
PubChem CID172573806
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Nametert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane
SMILESC=Cc1c(CN(CCOc2c(/C(=C/C)N=C)cnn2C)C(=O)OC(C)(C)C)nn(C)c1C.CC
InChIInChI=1S/C23H34N6O3.C2H6/c1-10-17-16(3)27(8)26-20(17)15-29(22(30)32-23(4,5)6)12-13-31-21-18(14-25-28(21)9)19(11-2)24-7;1-2/h10-11,14H,1,7,12-13,15H2,2-6,8-9H3;1-2H3/b19-11-;
InChIKeyHQVSISSBBXFYCU-XHFAFUTOSA-N
XLogP5.01
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[2-[iodo(methoxy)boranyl]sulfanylethyl]carbamate;ethane;ethanol
CID 170617756
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970
1-methyl-5-propoxypyrazole-4-carboxylic acid
CID 95732883
(Z)-but-2-ene;tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-ethylcarbamate;ethane;propane;propan-2-ol
CID 142830492
tert-butyl N-[(2S)-2-[4-(8-amino-3-ethenylimidazo[1,2-a]pyridin-6-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate
CID 177367230
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 96511259
tert-butyl N-tert-butyl-N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 106037799
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
CID 90448134
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane (CID 172573806) is tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane is C=Cc1c(CN(CCOc2c(/C(=C/C)N=C)cnn2C)C(=O)OC(C)(C)C)nn(C)c1C.CC.
What is the InChIKey of tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane?
The InChIKey is HQVSISSBBXFYCU-XHFAFUTOSA-N. The full InChI is InChI=1S/C23H34N6O3.C2H6/c1-10-17-16(3)27(8)26-20(17)15-29(22(30)32-23(4,5)6)12-13-31-21-18(14-25-28(21)9)19(11-2)24-7;1-2/h10-11,14H,1,7,12-13,15H2,2-6,8-9H3;1-2H3/b19-11-;.
What are the key properties of tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane?
tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane has a molecular weight of 472.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethenyl-1,5-dimethylpyrazol-3-yl)methyl]-N-[2-[1-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]pyrazol-5-yl]oxyethyl]carbamate;ethane is sourced from PubChem (CID 172573806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).