3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide

C21H22FN3O3 — CID 121084117

IUPAC3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCCc3ccc(F)cc3)n(C)n2)c1
InChIInChI=1S/C21H22FN3O3/c1-25-19(21(26)23-11-10-14-4-6-15(22)7-5-14)13-18(24-25)17-12-16(27-2)8-9-20(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyNLWRKJLKAZVTIO-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.22
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 121084117) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID121084117
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCCc3ccc(F)cc3)n(C)n2)c1
InChIInChI=1S/C21H22FN3O3/c1-25-19(21(26)23-11-10-14-4-6-15(22)7-5-14)13-18(24-25)17-12-16(27-2)8-9-20(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyNLWRKJLKAZVTIO-UHFFFAOYSA-N
XLogP3.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-methyl-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 4567255
3-(2,5-dimethoxyphenyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 121083972
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46105412
N-(cyclohexylmethyl)-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121083958
3-(2,5-dimethoxyphenyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121120921
3-(2,5-dimethoxyphenyl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 121122834
3-(2,5-dimethoxyphenyl)-N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-1-methylpyrazole-5-carboxamide
CID 99981286
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121137872
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylpyrazole-5-carboxamide
CID 42879324
3-(2,5-dimethoxyphenyl)-1-methyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide
CID 121165342
N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121083943
3-(2,5-dimethoxyphenyl)-1-methyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122288870

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide (CID 121084117) is 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCCc3ccc(F)cc3)n(C)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is NLWRKJLKAZVTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25-19(21(26)23-11-10-14-4-6-15(22)7-5-14)13-18(24-25)17-12-16(27-2)8-9-20(17)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 121084117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).