N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide

C21H18ClF2N3O3 — CID 123242322

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1ccnn1CC
InChIInChI=1S/C21H18ClF2N3O3/c1-3-12-9-13(14-10-18-19(11-15(14)22)30-21(23,24)29-18)5-6-16(12)26-20(28)17-7-8-25-27(17)4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyQGKFZUHXXMTTQT-UHFFFAOYSA-N
MW433.84 g/mol
LogP5.36
Rot. Bonds5

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 123242322) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide
PubChem CID123242322
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1ccnn1CC
InChIInChI=1S/C21H18ClF2N3O3/c1-3-12-9-13(14-10-18-19(11-15(14)22)30-21(23,24)29-18)5-6-16(12)26-20(28)17-7-8-25-27(17)4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyQGKFZUHXXMTTQT-UHFFFAOYSA-N
XLogP5.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenethyl)-N-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 44431893
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439462
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 71526422
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 89514265
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-ethylpyrazole-3-carboxamide
CID 89515266
4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-methylpyrazole-3-carboxamide
CID 89515299
4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 89515305
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 89515326
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 89518745
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 89520413
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 89520427
4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 90387736

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide (CID 123242322) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide is CCc1cc(-c2cc3c(cc2Cl)OC(F)(F)O3)ccc1NC(=O)c1ccnn1CC.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is QGKFZUHXXMTTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-3-12-9-13(14-10-18-19(11-15(14)22)30-21(23,24)29-18)5-6-16(12)26-20(28)17-7-8-25-27(17)4-2/h5-11H,3-4H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 433.84 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-ethylphenyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 123242322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).