N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide

C13H22N4O3 — CID 91780194

IUPACN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cn[nH]c1
InChIInChI=1S/C13H22N4O3/c1-17(2)4-6-20-12-3-5-19-9-11(12)16-13(18)10-7-14-15-8-10/h7-8,11-12H,3-6,9H2,1-2H3,(H,14,15)(H,16,18)/t11-,12+/m1/s1
InChIKeyQGVHFANUSUOAJA-NEPJUHHUSA-N
MW282.34 g/mol
LogP-0.12
Rot. Bonds6

About N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide

N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 91780194) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID91780194
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cn[nH]c1
InChIInChI=1S/C13H22N4O3/c1-17(2)4-6-20-12-3-5-19-9-11(12)16-13(18)10-7-14-15-8-10/h7-8,11-12H,3-6,9H2,1-2H3,(H,14,15)(H,16,18)/t11-,12+/m1/s1
InChIKeyQGVHFANUSUOAJA-NEPJUHHUSA-N
XLogP-0.12
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide (CID 91780194) is N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide is CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cn[nH]c1.
What is the InChIKey of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is QGVHFANUSUOAJA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-17(2)4-6-20-12-3-5-19-9-11(12)16-13(18)10-7-14-15-8-10/h7-8,11-12H,3-6,9H2,1-2H3,(H,14,15)(H,16,18)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide?
N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 282.34 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).