N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

C23H25N3O3 — CID 46954627

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCCC(NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25N3O3/c1-3-7-18(17-10-11-19-20(14-17)29-13-12-28-19)24-23(27)22-15(2)21(25-26-22)16-8-5-4-6-9-16/h4-6,8-11,14,18H,3,7,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyVMQZTZCQNTUUKB-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.43
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 46954627) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID46954627
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCCC(NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25N3O3/c1-3-7-18(17-10-11-19-20(14-17)29-13-12-28-19)24-23(27)22-15(2)21(25-26-22)16-8-5-4-6-9-16/h4-6,8-11,14,18H,3,7,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyVMQZTZCQNTUUKB-UHFFFAOYSA-N
XLogP4.43
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
CID 16677420
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 92614861
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51499107
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]pyridine-2-carboxamide
CID 89411121

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide (CID 46954627) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide is CCCC(NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is VMQZTZCQNTUUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-7-18(17-10-11-19-20(14-17)29-13-12-28-19)24-23(27)22-15(2)21(25-26-22)16-8-5-4-6-9-16/h4-6,8-11,14,18H,3,7,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46954627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).