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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Related Compounds

tert-butyl N-[2-methyl-1-[5-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate
CID 178139852
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591
tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
CID 178058577
tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene
CID 178057997
tert-butyl N-[1-(5-chloropyrazol-1-yl)-2-methylpropan-2-yl]carbamate
CID 178139555
methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
CID 121210662
N-(3,4-dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 5299210
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
CID 169467883
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
CID 178058065
methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 90281248
methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 91598721

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).