1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal

C34H47F3N4O6 — CID 142394984

IUPAC1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal
SMILESC/C=C(\C=C/C(=C/CC)CNC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CO)c2C(F)(F)F)c1C)CC.O=CCC/C=C\O
InChIInChI=1S/C29H39F3N4O4.C5H8O2/c1-8-11-20(13-12-19(9-2)10-3)14-34-26(39)25-18(4)27(36(35-25)28(5,6)7)40-23-16-33-15-21(22(38)17-37)24(23)29(30,31)32;6-4-2-1-3-5-7/h9,11-13,15-16,22,37-38H,8,10,14,17H2,1-7H3,(H,34,39);2,4-6H,1,3H2/b13-12-,19-9-,20-11-;4-2-
InChIKeyDDGVRAZDLRGYEC-CNPUSJBISA-N
MW664.77 g/mol
LogP7.19
Rot. Bonds14

About 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal

1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal (PubChem CID 142394984) has the molecular formula C34H47F3N4O6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal
PubChem CID142394984
Molecular FormulaC34H47F3N4O6
Molecular Weight664.77 g/mol
Exact Mass664.34
IUPAC Name1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal
SMILESC/C=C(\C=C/C(=C/CC)CNC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CO)c2C(F)(F)F)c1C)CC.O=CCC/C=C\O
InChIInChI=1S/C29H39F3N4O4.C5H8O2/c1-8-11-20(13-12-19(9-2)10-3)14-34-26(39)25-18(4)27(36(35-25)28(5,6)7)40-23-16-33-15-21(22(38)17-37)24(23)29(30,31)32;6-4-2-1-3-5-7/h9,11-13,15-16,22,37-38H,8,10,14,17H2,1-7H3,(H,34,39);2,4-6H,1,3H2/b13-12-,19-9-,20-11-;4-2-
InChIKeyDDGVRAZDLRGYEC-CNPUSJBISA-N
XLogP7.19
TPSA146.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal?
The IUPAC name of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal (CID 142394984) is 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal.
What is the SMILES notation for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal?
The canonical SMILES for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal is C/C=C(\C=C/C(=C/CC)CNC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CO)c2C(F)(F)F)c1C)CC.O=CCC/C=C\O.
What is the InChIKey of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal?
The InChIKey is DDGVRAZDLRGYEC-CNPUSJBISA-N. The full InChI is InChI=1S/C29H39F3N4O4.C5H8O2/c1-8-11-20(13-12-19(9-2)10-3)14-34-26(39)25-18(4)27(36(35-25)28(5,6)7)40-23-16-33-15-21(22(38)17-37)24(23)29(30,31)32;6-4-2-1-3-5-7/h9,11-13,15-16,22,37-38H,8,10,14,17H2,1-7H3,(H,34,39);2,4-6H,1,3H2/b13-12-,19-9-,20-11-;4-2-.
What are the key properties of 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal?
1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal has a molecular weight of 664.77 g/mol, XLogP of 7.19, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal is sourced from PubChem (CID 142394984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).