N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine

C9H15F3N4 — CID 129294383

IUPACN-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine
SMILESCCCCNCNc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C9H15F3N4/c1-2-3-4-13-6-14-8-5-7(15-16-8)9(10,11)12/h5,13H,2-4,6H2,1H3,(H2,14,15,16)
InChIKeyNSXSIFZMCBWCNT-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.19
Rot. Bonds6

About N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine

N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine (PubChem CID 129294383) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine.

Molecular Properties

Compound NameN-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine
PubChem CID129294383
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC NameN-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine
SMILESCCCCNCNc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C9H15F3N4/c1-2-3-4-13-6-14-8-5-7(15-16-8)9(10,11)12/h5,13H,2-4,6H2,1H3,(H2,14,15,16)
InChIKeyNSXSIFZMCBWCNT-UHFFFAOYSA-N
XLogP2.19
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine?
The IUPAC name of N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine (CID 129294383) is N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine.
What is the SMILES notation for N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine?
The canonical SMILES for N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine is CCCCNCNc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine?
The InChIKey is NSXSIFZMCBWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-2-3-4-13-6-14-8-5-7(15-16-8)9(10,11)12/h5,13H,2-4,6H2,1H3,(H2,14,15,16).
What are the key properties of N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine?
N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine has a molecular weight of 236.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanediamine is sourced from PubChem (CID 129294383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).