N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C25H27F4N3O4 — CID 122598460

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C(C)C)nn2C)c(OC)c1
InChIInChI=1S/C25H27F4N3O4/c1-15(2)19-12-20(31(3)30-19)24(33)32(13-16-9-10-18(34-4)11-22(16)35-5)14-17-7-6-8-21(23(17)26)36-25(27,28)29/h6-12,15H,13-14H2,1-5H3
InChIKeyVQIZNRCLAZCMTQ-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.44
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 122598460) has the molecular formula C25H27F4N3O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID122598460
Molecular FormulaC25H27F4N3O4
Molecular Weight509.50 g/mol
Exact Mass509.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C(C)C)nn2C)c(OC)c1
InChIInChI=1S/C25H27F4N3O4/c1-15(2)19-12-20(31(3)30-19)24(33)32(13-16-9-10-18(34-4)11-22(16)35-5)14-17-7-6-8-21(23(17)26)36-25(27,28)29/h6-12,15H,13-14H2,1-5H3
InChIKeyVQIZNRCLAZCMTQ-UHFFFAOYSA-N
XLogP5.44
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 122598513
3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 122598551
N-[(3-chloro-4-hydroxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 122598450
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 122598595
N-[(3-chloro-4-hydroxyphenyl)methyl]-3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 122598486
N-benzyl-N-(2-hydroxyethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565388
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2698960
N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 142041118
3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;2-(difluoromethoxy)-3-ethoxybenzaldehyde;1-[2-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;(2,4-dimethoxyphenyl)methanamine
CID 158219506
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170879632
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 122598460) is N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is COc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C(C)C)nn2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is VQIZNRCLAZCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O4/c1-15(2)19-12-20(31(3)30-19)24(33)32(13-16-9-10-18(34-4)11-22(16)35-5)14-17-7-6-8-21(23(17)26)36-25(27,28)29/h6-12,15H,13-14H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 122598460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).