N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine

C7H11F3N4 — CID 70458218

IUPACN'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4/c8-7(9,10)6-3-5(13-14-6)4-12-2-1-11/h3,12H,1-2,4,11H2,(H,13,14)
InChIKeyHCMFRADCTNBBRB-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.48
Rot. Bonds4

About N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine

N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70458218) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID70458218
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC NameN'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4/c8-7(9,10)6-3-5(13-14-6)4-12-2-1-11/h3,12H,1-2,4,11H2,(H,13,14)
InChIKeyHCMFRADCTNBBRB-UHFFFAOYSA-N
XLogP0.48
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine (CID 70458218) is N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is NCCNCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is HCMFRADCTNBBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c8-7(9,10)6-3-5(13-14-6)4-12-2-1-11/h3,12H,1-2,4,11H2,(H,13,14).
What are the key properties of N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine?
N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 208.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).