N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C21H19F2N3O3 — CID 24516121

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2C)cc1
InChIInChI=1S/C21H19F2N3O3/c1-12-4-6-15(7-5-12)11-26-14(3)19(13(2)25-26)20(27)24-16-8-9-17-18(10-16)29-21(22,23)28-17/h4-10H,11H2,1-3H3,(H,24,27)
InChIKeySBHANKRGNNNVGZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.43
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 24516121) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID24516121
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2C)cc1
InChIInChI=1S/C21H19F2N3O3/c1-12-4-6-15(7-5-12)11-26-14(3)19(13(2)25-26)20(27)24-16-8-9-17-18(10-16)29-21(22,23)28-17/h4-10H,11H2,1-3H3,(H,24,27)
InChIKeySBHANKRGNNNVGZ-UHFFFAOYSA-N
XLogP4.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24516156
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
CID 84938380
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46550260
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-N-(2-fluoro-5-methylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 35599064

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 24516121) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2C)cc1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is SBHANKRGNNNVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12-4-6-15(7-5-12)11-26-14(3)19(13(2)25-26)20(27)24-16-8-9-17-18(10-16)29-21(22,23)28-17/h4-10H,11H2,1-3H3,(H,24,27).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24516121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).