2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

C11H10F3N5 — CID 21105045

IUPAC2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N5/c12-11(13,14)9-5-6-17-19(9)8-3-1-7(2-4-8)18-10(15)16/h1-6H,(H4,15,16,18)
InChIKeyXIJZKAHAWNTLKE-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.80
Rot. Bonds2

About 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine

2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (PubChem CID 21105045) has the molecular formula C11H10F3N5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
PubChem CID21105045
Molecular FormulaC11H10F3N5
Molecular Weight269.23 g/mol
Exact Mass269.09
IUPAC Name2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C11H10F3N5/c12-11(13,14)9-5-6-17-19(9)8-3-1-7(2-4-8)18-10(15)16/h1-6H,(H4,15,16,18)
InChIKeyXIJZKAHAWNTLKE-UHFFFAOYSA-N
XLogP1.80
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Phenylpyrazol-5-ylamine
CID 70006
4-(1H-Pyrazol-1-yl)aniline
CID 594274
N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812808
4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CID 2740668
1-Phenyl-3-propyl-pyrazole
CID 57320331
1-Phenylpyrazole
CID 70769
1-phenyl-1H-pyrazol-3-amine
CID 594320
4-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenamine
CID 718051
3-methyl-1-phenyl-1H-pyrazole
CID 70783
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluoroaniline
CID 19627201
1-(4-fluorophenyl)-1H-pyrazole
CID 19937184
3-(1H-pyrazol-1-yl)aniline
CID 21669713

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The IUPAC name of 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine (CID 21105045) is 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is NC(N)=Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
The InChIKey is XIJZKAHAWNTLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5/c12-11(13,14)9-5-6-17-19(9)8-3-1-7(2-4-8)18-10(15)16/h1-6H,(H4,15,16,18).
What are the key properties of 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine?
2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine has a molecular weight of 269.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine is sourced from PubChem (CID 21105045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).