N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide

C20H19N3O4 — CID 90622552

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1
InChIInChI=1S/C20H19N3O4/c1-25-16-6-4-5-14(9-16)20(24)22-15-10-21-23(11-15)12-17-13-26-18-7-2-3-8-19(18)27-17/h2-11,17H,12-13H2,1H3,(H,22,24)
InChIKeyLLLVCZRPKZSQAR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.98
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide (PubChem CID 90622552) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
PubChem CID90622552
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1
InChIInChI=1S/C20H19N3O4/c1-25-16-6-4-5-14(9-16)20(24)22-15-10-21-23(11-15)12-17-13-26-18-7-2-3-8-19(18)27-17/h2-11,17H,12-13H2,1H3,(H,22,24)
InChIKeyLLLVCZRPKZSQAR-UHFFFAOYSA-N
XLogP2.98
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
CID 90622505
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
CID 90622776
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90622668
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90622715
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 90622648

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide (CID 90622552) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide?
The InChIKey is LLLVCZRPKZSQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-25-16-6-4-5-14(9-16)20(24)22-15-10-21-23(11-15)12-17-13-26-18-7-2-3-8-19(18)27-17/h2-11,17H,12-13H2,1H3,(H,22,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide has a molecular weight of 365.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 90622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).