N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide

C29H26N4O5 — CID 24980538

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C29H26N4O5/c1-35-22-10-8-20(9-11-22)24-14-23(38-32-24)17-33-26(21-5-3-2-4-6-21)15-25(31-33)29(34)30-16-19-7-12-27-28(13-19)37-18-36-27/h2-13,15,23H,14,16-18H2,1H3,(H,30,34)
InChIKeyXFLKYGAEYPGQNQ-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.41
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 24980538) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
PubChem CID24980538
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C29H26N4O5/c1-35-22-10-8-20(9-11-22)24-14-23(38-32-24)17-33-26(21-5-3-2-4-6-21)15-25(31-33)29(34)30-16-19-7-12-27-28(13-19)37-18-36-27/h2-13,15,23H,14,16-18H2,1H3,(H,30,34)
InChIKeyXFLKYGAEYPGQNQ-UHFFFAOYSA-N
XLogP4.41
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146597651
9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
CID 146641781
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
4-Benzo[1,3]dioxol-5-ylmethyl-2-(3-methoxy-benzyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 10252787
3-ethoxy-2-methyl-N-piperonyl-indazole-6-carboxamide
CID 11958405
N-(1,3-benzodioxol-5-ylmethyl)-2-butyl-3-ethoxyindazole-6-carboxamide
CID 11958416
N-(1,3-benzodioxol-5-ylmethyl)-3-ethoxy-2-ethylindazole-6-carboxamide
CID 11958486
N-(1,3-benzodioxol-5-ylmethyl)-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958695
N-[(3,4-Dimethoxyphenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022696
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}acetamide
CID 16022742

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide (CID 24980538) is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide is COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3-c3ccccc3)C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is XFLKYGAEYPGQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-35-22-10-8-20(9-11-22)24-14-23(38-32-24)17-33-26(21-5-3-2-4-6-21)15-25(31-33)29(34)30-16-19-7-12-27-28(13-19)37-18-36-27/h2-13,15,23H,14,16-18H2,1H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 24980538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).