N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

C8H12F3N3 — CID 56965646

IUPACN-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESCCCCNc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-12-7-5-6(13-14-7)8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,14)
InChIKeyYCYBNZXBYSOJRK-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.64
Rot. Bonds4

About N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine (PubChem CID 56965646) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
PubChem CID56965646
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC NameN-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESCCCCNc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-12-7-5-6(13-14-7)8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,14)
InChIKeyYCYBNZXBYSOJRK-UHFFFAOYSA-N
XLogP2.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.64
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-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The IUPAC name of N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine (CID 56965646) is N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The canonical SMILES for N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine is CCCCNc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The InChIKey is YCYBNZXBYSOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-2-3-4-12-7-5-6(13-14-7)8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,14).
What are the key properties of N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine?
N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine has a molecular weight of 207.20 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(trifluoromethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 56965646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).