N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide

C9H13N3O3 — CID 166513250

IUPACN-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide
SMILES[2H]C([2H])([2H])n1cc(NC=O)c(O[C@H]2CO[C@H]2C)n1
InChIInChI=1S/C9H13N3O3/c1-6-8(4-14-6)15-9-7(10-5-13)3-12(2)11-9/h3,5-6,8H,4H2,1-2H3,(H,10,13)/t6-,8-/m0/s1/i2D3
InChIKeyHNAIIXWTYNBHRS-IWJBEIAYSA-N
MW214.24 g/mol
LogP0.15
Rot. Bonds5

About N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide

N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide (PubChem CID 166513250) has the molecular formula C9H13N3O3 and a molecular weight of 214.24 g/mol. Its IUPAC name is N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide
PubChem CID166513250
Molecular FormulaC9H13N3O3
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC NameN-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide
SMILES[2H]C([2H])([2H])n1cc(NC=O)c(O[C@H]2CO[C@H]2C)n1
InChIInChI=1S/C9H13N3O3/c1-6-8(4-14-6)15-9-7(10-5-13)3-12(2)11-9/h3,5-6,8H,4H2,1-2H3,(H,10,13)/t6-,8-/m0/s1/i2D3
InChIKeyHNAIIXWTYNBHRS-IWJBEIAYSA-N
XLogP0.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1-methyl-1H-pyrazol-4-amine
CID 66509584
1-methyl-3-(propan-2-yloxy)-1H-pyrazol-4-amine
CID 66509585
3-(2-methoxyethoxy)-1-methyl-1H-pyrazol-4-amine hydrochloride
CID 102565535
1-methyl-3-(oxetan-3-yloxy)-1H-pyrazol-4-amine
CID 103079232
1-methyl-3-(propan-2-yloxy)-1H-pyrazol-4-amine hydrochloride
CID 90486277
3-(cyclopentyloxy)-1-methyl-1H-pyrazol-4-amine hydrochloride
CID 102565578
1-methyl-3-[(3-methylbutan-2-yl)oxy]-1H-pyrazol-4-amine hydrochloride
CID 137943842
1-Methyl-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-amine
CID 103079190
1-(2,2-Difluoroethyl)-3-isopropoxy-pyrazol-4-amine
CID 145427926
1-(2,2-Difluoroethyl)-3-(2-methoxyethoxy)pyrazol-4-amine
CID 146569681
N-[3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]formamide
CID 166513165
N-[1-(oxetan-3-yl)-3-(1,1,1-trifluoropropan-2-yloxy)pyrazol-4-yl]formamide
CID 166513208

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide?
The IUPAC name of N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide (CID 166513250) is N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide.
What is the SMILES notation for N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide?
The canonical SMILES for N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide is [2H]C([2H])([2H])n1cc(NC=O)c(O[C@H]2CO[C@H]2C)n1.
What is the InChIKey of N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide?
The InChIKey is HNAIIXWTYNBHRS-IWJBEIAYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-8(4-14-6)15-9-7(10-5-13)3-12(2)11-9/h3,5-6,8H,4H2,1-2H3,(H,10,13)/t6-,8-/m0/s1/i2D3.
What are the key properties of N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide?
N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide has a molecular weight of 214.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]formamide is sourced from PubChem (CID 166513250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).