(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine

C12H19IN4O4 — CID 163673318

IUPAC(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine
SMILESC[C@@H](N)CCOc1nn(C2CCOCC2)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C12H19IN4O4/c1-8(14)2-7-21-12-10(17(18)19)11(13)16(15-12)9-3-5-20-6-4-9/h8-9H,2-7,14H2,1H3/t8-/m1/s1
InChIKeyJELVDIIKQRHGRN-MRVPVSSYSA-N
MW410.21 g/mol
LogP1.86
Rot. Bonds6

About (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine

(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine (PubChem CID 163673318) has the molecular formula C12H19IN4O4 and a molecular weight of 410.21 g/mol. Its IUPAC name is (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine
PubChem CID163673318
Molecular FormulaC12H19IN4O4
Molecular Weight410.21 g/mol
Exact Mass410.05
IUPAC Name(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine
SMILESC[C@@H](N)CCOc1nn(C2CCOCC2)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C12H19IN4O4/c1-8(14)2-7-21-12-10(17(18)19)11(13)16(15-12)9-3-5-20-6-4-9/h8-9H,2-7,14H2,1H3/t8-/m1/s1
InChIKeyJELVDIIKQRHGRN-MRVPVSSYSA-N
XLogP1.86
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol
CID 137407987
(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
CID 137407958
2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
CID 137418277
3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
CID 62386722
4-[(3-nitro-4-pyridinyl)oxy]butan-2-amine
CID 175510532
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
tert-butyl-[3-[5-ethyl-1-(3-fluorooxan-4-yl)-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
CID 174047802
3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
CID 169284152
1-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]propan-1-amine
CID 63937696
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537
3-cyclopropyloxy-4-nitro-1-(oxetan-3-yl)pyrazole
CID 166528210
4-(1-cyclopropyl-3-methylpyrazol-4-yl)oxybutan-2-amine
CID 170591814

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine?
The IUPAC name of (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine (CID 163673318) is (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine.
What is the SMILES notation for (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine?
The canonical SMILES for (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine is C[C@@H](N)CCOc1nn(C2CCOCC2)c(I)c1[N+](=O)[O-].
What is the InChIKey of (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine?
The InChIKey is JELVDIIKQRHGRN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19IN4O4/c1-8(14)2-7-21-12-10(17(18)19)11(13)16(15-12)9-3-5-20-6-4-9/h8-9H,2-7,14H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine?
(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine has a molecular weight of 410.21 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine is sourced from PubChem (CID 163673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).