N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline

C14H16F3N3 — CID 62312763

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
SMILESCc1[nH]ncc1CCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c1-10-11(9-19-20-10)5-4-8-18-13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,19,20)
InChIKeyKRZDZVPLDKGEGB-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.78
Rot. Bonds5

About N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline (PubChem CID 62312763) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
PubChem CID62312763
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
SMILESCc1[nH]ncc1CCCNc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c1-10-11(9-19-20-10)5-4-8-18-13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,19,20)
InChIKeyKRZDZVPLDKGEGB-UHFFFAOYSA-N
XLogP3.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline (CID 62312763) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline is Cc1[nH]ncc1CCCNc1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline?
The InChIKey is KRZDZVPLDKGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-10-11(9-19-20-10)5-4-8-18-13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,19,20).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline has a molecular weight of 283.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 62312763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).