5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide

C21H28N4O4 — CID 30538790

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)CN1CCO[C@@H](CNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N4O4/c1-14(2)12-25-5-6-27-16(13-25)10-22-21(26)17-11-23-24-20(17)15-3-4-18-19(9-15)29-8-7-28-18/h3-4,9,11,14,16H,5-8,10,12-13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyPWPYENQQDFBQFV-INIZCTEOSA-N
MW400.48 g/mol
LogP1.93
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 30538790) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID30538790
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)CN1CCO[C@@H](CNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N4O4/c1-14(2)12-25-5-6-27-16(13-25)10-22-21(26)17-11-23-24-20(17)15-3-4-18-19(9-15)29-8-7-28-18/h3-4,9,11,14,16H,5-8,10,12-13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyPWPYENQQDFBQFV-INIZCTEOSA-N
XLogP1.93
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
4-chloro-2-fluoro-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 24642416
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39484487
1-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]indole-3-carboxamide
CID 46576275
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 30538422
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-bromo-2-hydroxy-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 46523422
2,6-difluoro-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 39485652
3-(1,3-benzodioxol-5-yl)-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]propanamide
CID 30538476
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 56559807
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-indazole-3-carboxamide
CID 30538306
2-chloro-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-5-methylsulfanylbenzamide
CID 39483842

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide (CID 30538790) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide is CC(C)CN1CCO[C@@H](CNC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PWPYENQQDFBQFV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(2)12-25-5-6-27-16(13-25)10-22-21(26)17-11-23-24-20(17)15-3-4-18-19(9-15)29-8-7-28-18/h3-4,9,11,14,16H,5-8,10,12-13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 30538790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).