N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C21H20N4O5 — CID 56763926

IUPACN-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N4O5/c1-25-11-16(21(24-25)28-2)20(27)23-15-6-4-14(5-7-15)19(26)22-10-13-3-8-17-18(9-13)30-12-29-17/h3-9,11H,10,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyZOJCNSWUCLEJHU-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.34
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 56763926) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID56763926
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N4O5/c1-25-11-16(21(24-25)28-2)20(27)23-15-6-4-14(5-7-15)19(26)22-10-13-3-8-17-18(9-13)30-12-29-17/h3-9,11H,10,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyZOJCNSWUCLEJHU-UHFFFAOYSA-N
XLogP2.34
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091930
3-methoxy-N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 121079815
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128352
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
3-methoxy-1-methyl-N-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrazole-4-carboxamide
CID 121079992
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-[4-[(2,5-dimethoxyphenyl)carbamoyl]phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121079885
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 56763926) is N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is ZOJCNSWUCLEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-25-11-16(21(24-25)28-2)20(27)23-15-6-4-14(5-7-15)19(26)22-10-13-3-8-17-18(9-13)30-12-29-17/h3-9,11H,10,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 56763926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).