1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde

C36H51N3O4 — CID 142394961

IUPAC1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde
SMILESC=O.CC=C1CCC1.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(OC3=CC=C(C)CC(C)=C3C)c2C)cc1
InChIInChI=1S/C29H39N3O3.C6H10.CH2O/c1-9-22-11-13-23(14-12-22)24(17-33)30-27(34)26-21(5)28(32(31-26)29(6,7)8)35-25-15-10-18(2)16-19(3)20(25)4;1-2-6-4-3-5-6;1-2/h10-15,24,33H,9,16-17H2,1-8H3,(H,30,34);2H,3-5H2,1H3;1H2
InChIKeyWTUFMVRCSIXJFG-UHFFFAOYSA-N
MW589.82 g/mol
LogP7.85
Rot. Bonds7

About 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde

1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde (PubChem CID 142394961) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde.

Molecular Properties

Compound Name1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde
PubChem CID142394961
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC Name1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde
SMILESC=O.CC=C1CCC1.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(OC3=CC=C(C)CC(C)=C3C)c2C)cc1
InChIInChI=1S/C29H39N3O3.C6H10.CH2O/c1-9-22-11-13-23(14-12-22)24(17-33)30-27(34)26-21(5)28(32(31-26)29(6,7)8)35-25-15-10-18(2)16-19(3)20(25)4;1-2-6-4-3-5-6;1-2/h10-15,24,33H,9,16-17H2,1-8H3,(H,30,34);2H,3-5H2,1H3;1H2
InChIKeyWTUFMVRCSIXJFG-UHFFFAOYSA-N
XLogP7.85
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
CID 142395130
1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 152690994
1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 151836994
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-(4-ethylphenyl)-2-hydroxyethyl]acetamide
CID 110028247
ethyl N-[2-amino-1-(4-ethylphenyl)ethyl]carbamate
CID 24689005
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 91104300
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 109389865
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 71958983
N-(1-amino-2-methylpropan-2-yl)-1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119521670
3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 51853849

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde?
The IUPAC name of 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde (CID 142394961) is 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde.
What is the SMILES notation for 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde?
The canonical SMILES for 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde is C=O.CC=C1CCC1.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(OC3=CC=C(C)CC(C)=C3C)c2C)cc1.
What is the InChIKey of 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde?
The InChIKey is WTUFMVRCSIXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3.C6H10.CH2O/c1-9-22-11-13-23(14-12-22)24(17-33)30-27(34)26-21(5)28(32(31-26)29(6,7)8)35-25-15-10-18(2)16-19(3)20(25)4;1-2-6-4-3-5-6;1-2/h10-15,24,33H,9,16-17H2,1-8H3,(H,30,34);2H,3-5H2,1H3;1H2.
What are the key properties of 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde?
1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde has a molecular weight of 589.82 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methyl-5-(4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl)oxypyrazole-3-carboxamide;ethylidenecyclobutane;formaldehyde is sourced from PubChem (CID 142394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).