1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde

C28H36F2N4O4 — CID 142395130

IUPAC1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
SMILESC=C.C=O.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(Oc3cccnc3C(F)F)c2C)cc1
InChIInChI=1S/C25H30F2N4O3.C2H4.CH2O/c1-6-16-9-11-17(12-10-16)18(14-32)29-23(33)20-15(2)24(31(30-20)25(3,4)5)34-19-8-7-13-28-21(19)22(26)27;2*1-2/h7-13,18,22,32H,6,14H2,1-5H3,(H,29,33);1-2H2;1H2
InChIKeyOGJNVKCRSDZYFM-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.71
Rot. Bonds8

About 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde

1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde (PubChem CID 142395130) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
PubChem CID142395130
Molecular FormulaC28H36F2N4O4
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
SMILESC=C.C=O.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(Oc3cccnc3C(F)F)c2C)cc1
InChIInChI=1S/C25H30F2N4O3.C2H4.CH2O/c1-6-16-9-11-17(12-10-16)18(14-32)29-23(33)20-15(2)24(31(30-20)25(3,4)5)34-19-8-7-13-28-21(19)22(26)27;2*1-2/h7-13,18,22,32H,6,14H2,1-5H3,(H,29,33);1-2H2;1H2
InChIKeyOGJNVKCRSDZYFM-UHFFFAOYSA-N
XLogP5.71
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 151836994
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
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
3-amino-N-[1-(4-ethylphenyl)ethyl]pyridine-2-carboxamide
CID 104741215
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
1-tert-butyl-5-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-(4-ethylphenyl)-2-hydroxyethyl]acetamide
CID 110028247
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142395035
1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide
CID 152616779
ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
ethyl N-[2-amino-1-(4-ethylphenyl)ethyl]carbamate
CID 24689005
2-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]pyridine-3-carboxamide
CID 103945105

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde?
The IUPAC name of 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde (CID 142395130) is 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde.
What is the SMILES notation for 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde?
The canonical SMILES for 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde is C=C.C=O.CCc1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(Oc3cccnc3C(F)F)c2C)cc1.
What is the InChIKey of 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde?
The InChIKey is OGJNVKCRSDZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3.C2H4.CH2O/c1-6-16-9-11-17(12-10-16)18(14-32)29-23(33)20-15(2)24(31(30-20)25(3,4)5)34-19-8-7-13-28-21(19)22(26)27;2*1-2/h7-13,18,22,32H,6,14H2,1-5H3,(H,29,33);1-2H2;1H2.
What are the key properties of 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde?
1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde has a molecular weight of 530.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde is sourced from PubChem (CID 142395130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).