5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C21H23FN4O4 — CID 55579429

IUPAC5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C)NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(OC)c1
InChIInChI=1S/C21H23FN4O4/c1-12(16-9-8-15(29-2)10-19(16)30-3)24-21(28)17-11-18(20(23)27)26(25-17)14-6-4-13(22)5-7-14/h4-10,12,18H,11H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyFMFUHYOJPDSVKF-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.14
Rot. Bonds7

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

5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 55579429) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID55579429
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C)NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(OC)c1
InChIInChI=1S/C21H23FN4O4/c1-12(16-9-8-15(29-2)10-19(16)30-3)24-21(28)17-11-18(20(23)27)26(25-17)14-6-4-13(22)5-7-14/h4-10,12,18H,11H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyFMFUHYOJPDSVKF-UHFFFAOYSA-N
XLogP2.14
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-5-N-[2-(4-methylphenoxy)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42949836
2-(4-fluorophenyl)-5-N-[6-(4-methylphenoxy)-3-pyridinyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55787539
N-[1-(2,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60968183
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51949549
(3R)-2-phenyl-5-N-[(1R)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51950985
N-[1-(2,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 63047661
methyl 4-[[(1R)-1-(2,4-dimethoxyphenyl)ethyl]carbamoyl]benzoate
CID 94045094
5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55727016
6-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 134053626
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-ethoxypyridine-3-carboxamide
CID 134053639

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 55579429) is 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is COc1ccc(C(C)NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(OC)c1.
What is the InChIKey of 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is FMFUHYOJPDSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-12(16-9-8-15(29-2)10-19(16)30-3)24-21(28)17-11-18(20(23)27)26(25-17)14-6-4-13(22)5-7-14/h4-10,12,18H,11H2,1-3H3,(H2,23,27)(H,24,28).
What are the key properties of 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 414.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 55579429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).