N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide

C21H22FN3O4 — CID 19269254

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccn(COc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-27-19-8-3-15(13-20(19)28-2)9-11-23-21(26)18-10-12-25(24-18)14-29-17-6-4-16(22)5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,26)
InChIKeyGFHRGMYKUDJKTN-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.05
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269254) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19269254
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccn(COc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-27-19-8-3-15(13-20(19)28-2)9-11-23-21(26)18-10-12-25(24-18)14-29-17-6-4-16(22)5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,26)
InChIKeyGFHRGMYKUDJKTN-UHFFFAOYSA-N
XLogP3.05
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277379
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
N-(3-ethoxypropyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269479
4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19269295
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
N-(4-ethylphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269256
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
2-[3-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19623434
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
N-[2-(diethylamino)ethyl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273294
N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416871

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269254) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2ccn(COc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GFHRGMYKUDJKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-27-19-8-3-15(13-20(19)28-2)9-11-23-21(26)18-10-12-25(24-18)14-29-17-6-4-16(22)5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).