N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C19H25F2N3O2 — CID 171661723

IUPACN-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCOC(CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C)cc1
InChIInChI=1S/C19H25F2N3O2/c1-4-5-10-26-16(14-8-6-13(2)7-9-14)11-22-19(25)15-12-24(3)23-17(15)18(20)21/h6-9,12,16,18H,4-5,10-11H2,1-3H3,(H,22,25)
InChIKeyHBFIZTKZNBQYLX-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.95
Rot. Bonds9

About N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 171661723) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID171661723
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC NameN-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCOC(CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C)cc1
InChIInChI=1S/C19H25F2N3O2/c1-4-5-10-26-16(14-8-6-13(2)7-9-14)11-22-19(25)15-12-24(3)23-17(15)18(20)21/h6-9,12,16,18H,4-5,10-11H2,1-3H3,(H,22,25)
InChIKeyHBFIZTKZNBQYLX-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentoxyphenyl)pyrazole-4-carboxamide
CID 175098162
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
CID 174988628
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 90536373
3-(difluoromethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 154582530
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
CID 90536393
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
CID 174990293
1-ethyl-3-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]urea
CID 90536671
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125
N'-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]oxamide
CID 90536659
3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 165431998

Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 171661723) is N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CCCCOC(CNC(=O)c1cn(C)nc1C(F)F)c1ccc(C)cc1.
What is the InChIKey of N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is HBFIZTKZNBQYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-4-5-10-26-16(14-8-6-13(2)7-9-14)11-22-19(25)15-12-24(3)23-17(15)18(20)21/h6-9,12,16,18H,4-5,10-11H2,1-3H3,(H,22,25).
What are the key properties of N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 171661723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).