1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol

C9H16N4O3 — CID 43166033

IUPAC1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H16N4O3/c1-7(2)10-4-9(14)6-12-5-8(3-11-12)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3
InChIKeyIPLPRWXXILRUTP-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.15
Rot. Bonds6

About 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 43166033) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
PubChem CID43166033
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H16N4O3/c1-7(2)10-4-9(14)6-12-5-8(3-11-12)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3
InChIKeyIPLPRWXXILRUTP-UHFFFAOYSA-N
XLogP0.15
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61039269
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840329
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol (CID 43166033) is 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is IPLPRWXXILRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-7(2)10-4-9(14)6-12-5-8(3-11-12)13(15)16/h3,5,7,9-10,14H,4,6H2,1-2H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 228.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 43166033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).