1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

C21H17F3N4O4 — CID 71086987

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C21H17F3N4O4/c22-15-7-12(19-10-25-5-6-30-19)1-3-16(15)27-20(29)13-9-26-28(11-13)14-2-4-17-18(8-14)32-21(23,24)31-17/h1-4,7-9,11,19,25H,5-6,10H2,(H,27,29)/t19-/m1/s1
InChIKeyQWHOYSQRVJSGDS-LJQANCHMSA-N
MW446.39 g/mol
LogP3.25
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 71086987) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID71086987
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C21H17F3N4O4/c22-15-7-12(19-10-25-5-6-30-19)1-3-16(15)27-20(29)13-9-26-28(11-13)14-2-4-17-18(8-14)32-21(23,24)31-17/h1-4,7-9,11,19,25H,5-6,10H2,(H,27,29)/t19-/m1/s1
InChIKeyQWHOYSQRVJSGDS-LJQANCHMSA-N
XLogP3.25
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 71086987) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is QWHOYSQRVJSGDS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-15-7-12(19-10-25-5-6-30-19)1-3-16(15)27-20(29)13-9-26-28(11-13)14-2-4-17-18(8-14)32-21(23,24)31-17/h1-4,7-9,11,19,25H,5-6,10H2,(H,27,29)/t19-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71086987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).