1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

C19H16F2N4O3 — CID 99876013

IUPAC1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F2N4O3/c20-14-4-3-5-15(21)18(14)24-19(26)23-12-8-22-25(9-12)10-13-11-27-16-6-1-2-7-17(16)28-13/h1-9,13H,10-11H2,(H2,23,24,26)/t13-/m0/s1
InChIKeyXTBRPZJEBRCPIP-ZDUSSCGKSA-N
MW386.36 g/mol
LogP3.65
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (PubChem CID 99876013) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
PubChem CID99876013
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F2N4O3/c20-14-4-3-5-15(21)18(14)24-19(26)23-12-8-22-25(9-12)10-13-11-27-16-6-1-2-7-17(16)28-13/h1-9,13H,10-11H2,(H2,23,24,26)/t13-/m0/s1
InChIKeyXTBRPZJEBRCPIP-ZDUSSCGKSA-N
XLogP3.65
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (CID 99876013) is 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?
The InChIKey is XTBRPZJEBRCPIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-14-4-3-5-15(21)18(14)24-19(26)23-12-8-22-25(9-12)10-13-11-27-16-6-1-2-7-17(16)28-13/h1-9,13H,10-11H2,(H2,23,24,26)/t13-/m0/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?
1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea has a molecular weight of 386.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 99876013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).