N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide

C21H20FN3O3 — CID 55799776

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-4-17-16(12-23-25(17)15-8-5-13(22)6-9-15)20(26)24-14-7-10-18-19(11-14)28-21(2,3)27-18/h5-12H,4H2,1-3H3,(H,24,26)
InChIKeyHNQLYGLQAXUZOM-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.33
Rot. Bonds4

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 55799776) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID55799776
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-4-17-16(12-23-25(17)15-8-5-13(22)6-9-15)20(26)24-14-7-10-18-19(11-14)28-21(2,3)27-18/h5-12H,4H2,1-3H3,(H,24,26)
InChIKeyHNQLYGLQAXUZOM-UHFFFAOYSA-N
XLogP4.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31900906
5-ethyl-N-(3-ethylphenyl)-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31887301
5-ethyl-N,1-bis(4-methylphenyl)pyrazole-4-carboxamide
CID 46584156
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 47926718
5-ethyl-1-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 55581735
5-ethyl-1-(4-fluorophenyl)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]pyrazole-4-carboxamide
CID 31892941
N-(3,4-dimethylphenyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577913
1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835872
N-[(2S)-1-aminopropan-2-yl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 120506558
N-(3-ethylphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55581176
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
5-ethyl-N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)pyrazole-4-carbohydrazide
CID 31891063

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 55799776) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCc1c(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is HNQLYGLQAXUZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-4-17-16(12-23-25(17)15-8-5-13(22)6-9-15)20(26)24-14-7-10-18-19(11-14)28-21(2,3)27-18/h5-12H,4H2,1-3H3,(H,24,26).
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55799776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).