3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol

C9H13F3N4O3 — CID 103888520

IUPAC3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1nn(C)c(NCC(O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O3/c1-3-5-7(16(18)19)8(15(2)14-5)13-4-6(17)9(10,11)12/h6,13,17H,3-4H2,1-2H3
InChIKeyAAZXVVADLWPQNO-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.23
Rot. Bonds5

About 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103888520) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID103888520
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1nn(C)c(NCC(O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O3/c1-3-5-7(16(18)19)8(15(2)14-5)13-4-6(17)9(10,11)12/h6,13,17H,3-4H2,1-2H3
InChIKeyAAZXVVADLWPQNO-UHFFFAOYSA-N
XLogP1.23
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.23
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

3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
CID 103889030
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
CID 133441187
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 103888520) is 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol is CCc1nn(C)c(NCC(O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is AAZXVVADLWPQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-3-5-7(16(18)19)8(15(2)14-5)13-4-6(17)9(10,11)12/h6,13,17H,3-4H2,1-2H3.
What are the key properties of 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 282.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103888520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).