N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide

C27H25N3O3 — CID 42754928

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25N3O3/c1-17-4-9-22(10-5-17)30-24(14-23(29-30)21-8-6-18(2)19(3)12-21)27(31)28-15-20-7-11-25-26(13-20)33-16-32-25/h4-14H,15-16H2,1-3H3,(H,28,31)
InChIKeyIPTZQONWLYAFMZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide (PubChem CID 42754928) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
PubChem CID42754928
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25N3O3/c1-17-4-9-22(10-5-17)30-24(14-23(29-30)21-8-6-18(2)19(3)12-21)27(31)28-15-20-7-11-25-26(13-20)33-16-32-25/h4-14H,15-16H2,1-3H3,(H,28,31)
InChIKeyIPTZQONWLYAFMZ-UHFFFAOYSA-N
XLogP5.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332247
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 812350
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide (CID 42754928) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide is Cc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide?
The InChIKey is IPTZQONWLYAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-4-9-22(10-5-17)30-24(14-23(29-30)21-8-6-18(2)19(3)12-21)27(31)28-15-20-7-11-25-26(13-20)33-16-32-25/h4-14H,15-16H2,1-3H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42754928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).