2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide

C20H17F2N3O3 — CID 99875993

IUPAC2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1F)Nc1cnn(C[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H17F2N3O3/c21-14-6-5-13(17(22)8-14)7-20(26)24-15-9-23-25(10-15)11-16-12-27-18-3-1-2-4-19(18)28-16/h1-6,8-10,16H,7,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyBSURTMJPRDTMMH-INIZCTEOSA-N
MW385.37 g/mol
LogP3.18
Rot. Bonds5

About 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide

2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide (PubChem CID 99875993) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide
PubChem CID99875993
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1ccc(F)cc1F)Nc1cnn(C[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H17F2N3O3/c21-14-6-5-13(17(22)8-14)7-20(26)24-15-9-23-25(10-15)11-16-12-27-18-3-1-2-4-19(18)28-16/h1-6,8-10,16H,7,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyBSURTMJPRDTMMH-INIZCTEOSA-N
XLogP3.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide (CID 99875993) is 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide is O=C(Cc1ccc(F)cc1F)Nc1cnn(C[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide?
The InChIKey is BSURTMJPRDTMMH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-14-6-5-13(17(22)8-14)7-20(26)24-15-9-23-25(10-15)11-16-12-27-18-3-1-2-4-19(18)28-16/h1-6,8-10,16H,7,11-12H2,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide?
2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide has a molecular weight of 385.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 99875993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).