N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C22H22F3N3O4 — CID 19508271

IUPACN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc2)cc1OCC
InChIInChI=1S/C22H22F3N3O4/c1-3-30-18-10-5-14(11-19(18)31-4-2)13-32-16-8-6-15(7-9-16)26-21(29)17-12-20(28-27-17)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXXXHWVHVAMGBIL-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.06
Rot. Bonds9

About N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508271) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID19508271
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc2)cc1OCC
InChIInChI=1S/C22H22F3N3O4/c1-3-30-18-10-5-14(11-19(18)31-4-2)13-32-16-8-6-15(7-9-16)26-21(29)17-12-20(28-27-17)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXXXHWVHVAMGBIL-UHFFFAOYSA-N
XLogP5.06
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 19508579
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514297
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504250
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263994
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534800
4-bromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19476759
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]propanamide
CID 19532283
N-[4-(azetidin-3-yloxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118903760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448207
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457119
N-(3,4-diethoxyphenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 43009388

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 19508271) is N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CCOc1ccc(COc2ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc2)cc1OCC.
What is the InChIKey of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is XXXHWVHVAMGBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-3-30-18-10-5-14(11-19(18)31-4-2)13-32-16-8-6-15(7-9-16)26-21(29)17-12-20(28-27-17)22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).