N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide

C26H23N3O3 — CID 42754707

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H23N3O3/c1-17-8-9-18(2)22(12-17)29-23(14-21(28-29)20-6-4-3-5-7-20)26(30)27-15-19-10-11-24-25(13-19)32-16-31-24/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyRXIQFXRRMHBTRC-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.81
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide (PubChem CID 42754707) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
PubChem CID42754707
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H23N3O3/c1-17-8-9-18(2)22(12-17)29-23(14-21(28-29)20-6-4-3-5-7-20)26(30)27-15-19-10-11-24-25(13-19)32-16-31-24/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyRXIQFXRRMHBTRC-UHFFFAOYSA-N
XLogP4.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42754711
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42754708
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 4587876
N-benzhydryl-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754685
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42755274
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 42755424
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42732982
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 3661640

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide (CID 42754707) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide is Cc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide?
The InChIKey is RXIQFXRRMHBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17-8-9-18(2)22(12-17)29-23(14-21(28-29)20-6-4-3-5-7-20)26(30)27-15-19-10-11-24-25(13-19)32-16-31-24/h3-14H,15-16H2,1-2H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.81, 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)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 42754707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).