ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine

C19H35F3N4O4 — CID 157283477

IUPACethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
SMILESCC(C)(C)OCCNN.CCOC(=O)c1cnn(CCOC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H19F3N2O3.C6H16N2O/c1-5-20-11(19)9-8-17-18(10(9)13(14,15)16)6-7-21-12(2,3)4;1-6(2,3)9-5-4-8-7/h8H,5-7H2,1-4H3;8H,4-5,7H2,1-3H3
InChIKeyAZYHXDDQSUVFCB-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.16
Rot. Bonds8

About ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine

ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine (PubChem CID 157283477) has the molecular formula C19H35F3N4O4 and a molecular weight of 440.51 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
PubChem CID157283477
Molecular FormulaC19H35F3N4O4
Molecular Weight440.51 g/mol
Exact Mass440.26
IUPAC Nameethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
SMILESCC(C)(C)OCCNN.CCOC(=O)c1cnn(CCOC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H19F3N2O3.C6H16N2O/c1-5-20-11(19)9-8-17-18(10(9)13(14,15)16)6-7-21-12(2,3)4;1-6(2,3)9-5-4-8-7/h8H,5-7H2,1-4H3;8H,4-5,7H2,1-3H3
InChIKeyAZYHXDDQSUVFCB-UHFFFAOYSA-N
XLogP3.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
CID 59495845
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 5-(2,2-dimethylpropanoylamino)-1-[2-(2,2-dimethylpropanoyloxy)ethyl]pyrazole-4-carboxylate
CID 3244478
ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585142
ethyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 171089805

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine?
The IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine (CID 157283477) is ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine.
What is the SMILES notation for ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine?
The canonical SMILES for ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine is CC(C)(C)OCCNN.CCOC(=O)c1cnn(CCOC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine?
The InChIKey is AZYHXDDQSUVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3.C6H16N2O/c1-5-20-11(19)9-8-17-18(10(9)13(14,15)16)6-7-21-12(2,3)4;1-6(2,3)9-5-4-8-7/h8H,5-7H2,1-4H3;8H,4-5,7H2,1-3H3.
What are the key properties of ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine?
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine has a molecular weight of 440.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine is sourced from PubChem (CID 157283477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).