4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine

C11H10F3N5O2 — CID 79530445

IUPAC4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)8-3-7(1-2-9(8)19(20)21)16-4-6-5-17-18-10(6)15/h1-3,5,16H,4H2,(H3,15,17,18)
InChIKeyCBUGWQUEEDOZGB-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.53
Rot. Bonds4

About 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine

4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine (PubChem CID 79530445) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
PubChem CID79530445
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Name4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)8-3-7(1-2-9(8)19(20)21)16-4-6-5-17-18-10(6)15/h1-3,5,16H,4H2,(H3,15,17,18)
InChIKeyCBUGWQUEEDOZGB-UHFFFAOYSA-N
XLogP2.53
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649

Frequently Asked Questions

What is the IUPAC name of 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine (CID 79530445) is 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine?
The InChIKey is CBUGWQUEEDOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c12-11(13,14)8-3-7(1-2-9(8)19(20)21)16-4-6-5-17-18-10(6)15/h1-3,5,16H,4H2,(H3,15,17,18).
What are the key properties of 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine?
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine has a molecular weight of 301.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 79530445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).