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

C12H13F3N4 — CID 106217097

IUPAC4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)c(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-9-2-3-11(16)10(4-9)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18)
InChIKeyPJMGIYWNGKBPTC-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.18
Rot. Bonds3

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

4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 106217097) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID106217097
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)c(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-9-2-3-11(16)10(4-9)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18)
InChIKeyPJMGIYWNGKBPTC-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-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106217098
4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155
2-[4-amino-3-(trifluoromethyl)anilino]propanamide
CID 43545460
4-chloro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217068
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
N-[1-(1H-pyrazol-4-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103905124
4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29066986
2-[4-amino-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 54950316
4-fluoro-N-(1-pyridin-4-ylethyl)-3-(trifluoromethyl)aniline
CID 61227454
4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 103894690
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
4-fluoro-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
CID 63455608

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 106217097) is 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is CC(Nc1ccc(N)c(C(F)(F)F)c1)c1cn[nH]c1.
What is the InChIKey of 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is PJMGIYWNGKBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-7(8-5-17-18-6-8)19-9-2-3-11(16)10(4-9)12(13,14)15/h2-7,19H,16H2,1H3,(H,17,18).
What are the key properties of 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-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 4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 106217097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).