1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

C13H15F3N4 — CID 103004473

IUPAC1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCn1nccc1CCNc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H15F3N4/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(8-11(12)17)13(14,15)16/h2-3,5,7-8,18H,4,6,17H2,1H3
InChIKeyMNIALPBSISVXJQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.68
Rot. Bonds4

About 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 103004473) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID103004473
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCn1nccc1CCNc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H15F3N4/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(8-11(12)17)13(14,15)16/h2-3,5,7-8,18H,4,6,17H2,1H3
InChIKeyMNIALPBSISVXJQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpyrazol-3-yl)ethoxy]-5-(trifluoromethyl)aniline
CID 102999385
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
4,5-dimethoxy-2-N-[2-(2-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 103004508
6-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 103009998
1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 55218592
N-[2-(2-methylpyrazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104693840
5-amino-2-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004471
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
2,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000748
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
4-N-[2-(2-methylpyrazol-3-yl)ethyl]quinoline-4,8-diamine
CID 103004438
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 77094388

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 103004473) is 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is Cn1nccc1CCNc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is MNIALPBSISVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-20-10(5-7-19-20)4-6-18-12-3-2-9(8-11(12)17)13(14,15)16/h2-3,5,7-8,18H,4,6,17H2,1H3.
What are the key properties of 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 284.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 103004473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).