3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide

C27H32F3N3O5 — CID 122598551

IUPAC3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2OC)C(=O)c2cc(C(C)(C)C)nn2C)c(OC)c1
InChIInChI=1S/C27H32F3N3O5/c1-26(2,3)23-14-20(32(4)31-23)25(34)33(15-17-11-12-19(35-5)13-22(17)36-6)16-18-9-8-10-21(24(18)37-7)38-27(28,29)30/h8-14H,15-16H2,1-7H3
InChIKeyKPWZHWLTJVOUQQ-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.48
Rot. Bonds9

About 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 122598551) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID122598551
Molecular FormulaC27H32F3N3O5
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC Name3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2OC)C(=O)c2cc(C(C)(C)C)nn2C)c(OC)c1
InChIInChI=1S/C27H32F3N3O5/c1-26(2,3)23-14-20(32(4)31-23)25(34)33(15-17-11-12-19(35-5)13-22(17)36-6)16-18-9-8-10-21(24(18)37-7)38-27(28,29)30/h8-14H,15-16H2,1-7H3
InChIKeyKPWZHWLTJVOUQQ-UHFFFAOYSA-N
XLogP5.48
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 122598460
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-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide;3-tert-butyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylpyrazole-5-carboxamide;3-tert-butyl-1-methylpyrazole-5-carboxylic acid;1-[2-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;(2,4-dimethoxyphenyl)methanamine;3-ethoxy-2-(1-fluoroethoxy)benzaldehyde
CID 158766913
N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methylpyrazole-3-carboxamide
CID 131899641
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-ethylurea
CID 91832714
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
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24566367
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
dicesium;1-(3-cyclopropyl-1-methylpyrazol-5-yl)ethanone;3-(1,1-difluoroethoxy)-2-hydroxybenzaldehyde;3-(1,1-difluoroethoxy)-2-methoxybenzaldehyde;(2,4-dimethoxyphenyl)methanamine;bis(N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methoxy-3-(trifluoromethoxy)phenyl]methanamine);hydride;2-methoxy-3-(trifluoromethoxy)benzaldehyde;oxido formate
CID 157495682
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2698960

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide (CID 122598551) is 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide is COc1ccc(CN(Cc2cccc(OC(F)(F)F)c2OC)C(=O)c2cc(C(C)(C)C)nn2C)c(OC)c1.
What is the InChIKey of 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is KPWZHWLTJVOUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-26(2,3)23-14-20(32(4)31-23)25(34)33(15-17-11-12-19(35-5)13-22(17)36-6)16-18-9-8-10-21(24(18)37-7)38-27(28,29)30/h8-14H,15-16H2,1-7H3.
What are the key properties of 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122598551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).