1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

C12H13F3N4 — CID 106217098

IUPAC1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(C(F)(F)F)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-11-3-2-9(4-10(11)16)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18)
InChIKeyREPUSEDVCZPQHD-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.18
Rot. Bonds3

About 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 106217098) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID106217098
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(Nc1ccc(C(F)(F)F)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-11-3-2-9(4-10(11)16)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18)
InChIKeyREPUSEDVCZPQHD-UHFFFAOYSA-N
XLogP3.18
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1-pyridin-4-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43524031
4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155
4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106217097
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149
4-chloro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217068
6-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indazole-5,6-diamine
CID 114159574
4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217128
3-fluoro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzenesulfonamide
CID 106214076
3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217181
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
CID 61498205
4-N-[1-(1H-pyrazol-4-yl)ethyl]quinoline-3,4-diamine
CID 106217212
5-bromo-2-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 106215700

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 106217098) is 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is CC(Nc1ccc(C(F)(F)F)cc1N)c1cn[nH]c1.
What is the InChIKey of 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is REPUSEDVCZPQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-11-3-2-9(4-10(11)16)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18).
What are the key properties of 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 270.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 106217098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).