N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C19H14F3N3O3 — CID 58846876

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H14F3N3O3/c1-10-16(17(20)25(2)24-10)18(26)23-13-6-4-3-5-12(13)11-7-8-14-15(9-11)28-19(21,22)27-14/h3-9H,1-2H3,(H,23,26)
InChIKeyDHLHGFVNGXZEEG-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.11
Rot. Bonds3

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 58846876) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID58846876
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H14F3N3O3/c1-10-16(17(20)25(2)24-10)18(26)23-13-6-4-3-5-12(13)11-7-8-14-15(9-11)28-19(21,22)27-14/h3-9H,1-2H3,(H,23,26)
InChIKeyDHLHGFVNGXZEEG-UHFFFAOYSA-N
XLogP4.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 156017490
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 5991035
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439461
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439462
4-[5-(1,3-Benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
CID 45267743
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72930353
2-(1,3-benzodioxol-5-yl)-N-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 156013365
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2811302
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 2813247
(3-(benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91630768
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 4026959
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24516156

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 58846876) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is DHLHGFVNGXZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-10-16(17(20)25(2)24-10)18(26)23-13-6-4-3-5-12(13)11-7-8-14-15(9-11)28-19(21,22)27-14/h3-9H,1-2H3,(H,23,26).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 389.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 58846876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).