5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide

C20H18ClN3O4 — CID 99883298

IUPAC5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H18ClN3O4/c1-26-17-7-6-13(21)8-16(17)20(25)23-14-9-22-24(10-14)11-15-12-27-18-4-2-3-5-19(18)28-15/h2-10,15H,11-12H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyCKENVXOIXPMPDK-HNNXBMFYSA-N
MW399.83 g/mol
LogP3.64
Rot. Bonds5

About 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide

5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide (PubChem CID 99883298) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide
PubChem CID99883298
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H18ClN3O4/c1-26-17-7-6-13(21)8-16(17)20(25)23-14-9-22-24(10-14)11-15-12-27-18-4-2-3-5-19(18)28-15/h2-10,15H,11-12H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyCKENVXOIXPMPDK-HNNXBMFYSA-N
XLogP3.64
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide (CID 99883298) is 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide?
The InChIKey is CKENVXOIXPMPDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-17-7-6-13(21)8-16(17)20(25)23-14-9-22-24(10-14)11-15-12-27-18-4-2-3-5-19(18)28-15/h2-10,15H,11-12H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide?
5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide has a molecular weight of 399.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 99883298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).