tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate

C19H29F3N4O2 — CID 178058615

IUPACtert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate
SMILES[H]/N=C(\C=C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29F3N4O2/c1-8-12(2)9-13(23)14-10-15(19(20,21)22)25-26(14)11-18(6,7)24-16(27)28-17(3,4)5/h9-10,23H,8,11H2,1-7H3,(H,24,27)/b12-9?,23-13+
InChIKeyWYAYGUPVDNOVTL-SSNMFYBTSA-N
MW402.46 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate (PubChem CID 178058615) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate
PubChem CID178058615
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Nametert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate
SMILES[H]/N=C(\C=C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29F3N4O2/c1-8-12(2)9-13(23)14-10-15(19(20,21)22)25-26(14)11-18(6,7)24-16(27)28-17(3,4)5/h9-10,23H,8,11H2,1-7H3,(H,24,27)/b12-9?,23-13+
InChIKeyWYAYGUPVDNOVTL-SSNMFYBTSA-N
XLogP4.93
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate (CID 178058615) is tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate is [H]/N=C(\C=C(C)CC)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate?
The InChIKey is WYAYGUPVDNOVTL-SSNMFYBTSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-8-12(2)9-13(23)14-10-15(19(20,21)22)25-26(14)11-18(6,7)24-16(27)28-17(3,4)5/h9-10,23H,8,11H2,1-7H3,(H,24,27)/b12-9?,23-13+.
What are the key properties of tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate has a molecular weight of 402.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 178058615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).