3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline

C36H47ClF4N6O4 — CID 159396689

IUPAC3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline
SMILESCCC(CC)Oc1cccc(N)c1C.CCC(CC)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C.Cn1cc(C(=O)Cl)c(C(F)F)n1
InChIInChI=1S/C18H23F2N3O2.C12H19NO.C6H5ClF2N2O/c1-5-12(6-2)25-15-9-7-8-14(11(15)3)21-18(24)13-10-23(4)22-16(13)17(19)20;1-4-10(5-2)14-12-8-6-7-11(13)9(12)3;1-11-2-3(5(7)12)4(10-11)6(8)9/h7-10,12,17H,5-6H2,1-4H3,(H,21,24);6-8,10H,4-5,13H2,1-3H3;2,6H,1H3
InChIKeyLMUUDWWOGKYVRG-UHFFFAOYSA-N
MW739.26 g/mol
LogP9.37
Rot. Bonds13

About 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline

3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline (PubChem CID 159396689) has the molecular formula C36H47ClF4N6O4 and a molecular weight of 739.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline
PubChem CID159396689
Molecular FormulaC36H47ClF4N6O4
Molecular Weight739.26 g/mol
Exact Mass738.33
IUPAC Name3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline
SMILESCCC(CC)Oc1cccc(N)c1C.CCC(CC)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C.Cn1cc(C(=O)Cl)c(C(F)F)n1
InChIInChI=1S/C18H23F2N3O2.C12H19NO.C6H5ClF2N2O/c1-5-12(6-2)25-15-9-7-8-14(11(15)3)21-18(24)13-10-23(4)22-16(13)17(19)20;1-4-10(5-2)14-12-8-6-7-11(13)9(12)3;1-11-2-3(5(7)12)4(10-11)6(8)9/h7-10,12,17H,5-6H2,1-4H3,(H,21,24);6-8,10H,4-5,13H2,1-3H3;2,6H,1H3
InChIKeyLMUUDWWOGKYVRG-UHFFFAOYSA-N
XLogP9.37
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentoxyphenyl)pyrazole-4-carboxamide
CID 175098162
3-(difluoromethyl)-1-methyl-N-(5-propan-2-yloxynaphthalen-1-yl)pyrazole-4-carboxamide
CID 162689526
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322613
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzamide
CID 107461918
3-amino-2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461878
3-(difluoromethyl)-1-methyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-4-carboxamide
CID 141486765
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
3-(difluoromethyl)-N-[2-[2-(fluoromethyl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 68910253
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
N-[(1S,8R)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 51347655
N-(1H-cyclopropa[a]naphthalen-4-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline (CID 159396689) is 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline is CCC(CC)Oc1cccc(N)c1C.CCC(CC)Oc1cccc(NC(=O)c2cn(C)nc2C(F)F)c1C.Cn1cc(C(=O)Cl)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline?
The InChIKey is LMUUDWWOGKYVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2.C12H19NO.C6H5ClF2N2O/c1-5-12(6-2)25-15-9-7-8-14(11(15)3)21-18(24)13-10-23(4)22-16(13)17(19)20;1-4-10(5-2)14-12-8-6-7-11(13)9(12)3;1-11-2-3(5(7)12)4(10-11)6(8)9/h7-10,12,17H,5-6H2,1-4H3,(H,21,24);6-8,10H,4-5,13H2,1-3H3;2,6H,1H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline?
3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline has a molecular weight of 739.26 g/mol, XLogP of 9.37, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-(2-methyl-3-pentan-3-yloxyphenyl)pyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride;2-methyl-3-pentan-3-yloxyaniline is sourced from PubChem (CID 159396689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).