N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C26H22N4O4 — CID 24555312

IUPACN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C26H22N4O4/c1-17-21(15-28-30(17)19-7-3-2-4-8-19)26(32)29-22-10-6-5-9-20(22)25(31)27-14-18-11-12-23-24(13-18)34-16-33-23/h2-13,15H,14,16H2,1H3,(H,27,31)(H,29,32)
InChIKeyZPSXFJOQFVFCGU-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.09
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 24555312) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID24555312
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C26H22N4O4/c1-17-21(15-28-30(17)19-7-3-2-4-8-19)26(32)29-22-10-6-5-9-20(22)25(31)27-14-18-11-12-23-24(13-18)34-16-33-23/h2-13,15H,14,16H2,1H3,(H,27,31)(H,29,32)
InChIKeyZPSXFJOQFVFCGU-UHFFFAOYSA-N
XLogP4.09
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18583506
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 24555312) is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZPSXFJOQFVFCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-17-21(15-28-30(17)19-7-3-2-4-8-19)26(32)29-22-10-6-5-9-20(22)25(31)27-14-18-11-12-23-24(13-18)34-16-33-23/h2-13,15H,14,16H2,1H3,(H,27,31)(H,29,32).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24555312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).