N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H18N4O3 — CID 20914926

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H18N4O3/c27-21(23-13-16-8-9-19-20(12-16)29-15-28-19)18-14-24-26(17-6-2-1-3-7-17)22(18)25-10-4-5-11-25/h1-12,14H,13,15H2,(H,23,27)
InChIKeyORHKAUWEXCWPIU-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.32
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20914926) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20914926
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H18N4O3/c27-21(23-13-16-8-9-19-20(12-16)29-15-28-19)18-14-24-26(17-6-2-1-3-7-17)22(18)25-10-4-5-11-25/h1-12,14H,13,15H2,(H,23,27)
InChIKeyORHKAUWEXCWPIU-UHFFFAOYSA-N
XLogP3.32
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
CID 4607112
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 24555312
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18583506
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924021
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 3244536
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 30607406
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20914926) is N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is ORHKAUWEXCWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-21(23-13-16-8-9-19-20(12-16)29-15-28-19)18-14-24-26(17-6-2-1-3-7-17)22(18)25-10-4-5-11-25/h1-12,14H,13,15H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20914926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).