N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine

C11H10F3N3 — CID 63050204

IUPACN-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine
SMILESFc1cc(CNCc2cn[nH]c2)cc(F)c1F
InChIInChI=1S/C11H10F3N3/c12-9-1-7(2-10(13)11(9)14)3-15-4-8-5-16-17-6-8/h1-2,5-6,15H,3-4H2,(H,16,17)
InChIKeyGPUSWNIFQXIVFY-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.12
Rot. Bonds4

About N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine

N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine (PubChem CID 63050204) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine
PubChem CID63050204
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC NameN-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine
SMILESFc1cc(CNCc2cn[nH]c2)cc(F)c1F
InChIInChI=1S/C11H10F3N3/c12-9-1-7(2-10(13)11(9)14)3-15-4-8-5-16-17-6-8/h1-2,5-6,15H,3-4H2,(H,16,17)
InChIKeyGPUSWNIFQXIVFY-UHFFFAOYSA-N
XLogP2.12
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 63186396
N'-(1H-pyrazol-4-ylmethyl)ethane-1,2-diamine
CID 70458454
1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 113339143
N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 22929644
N-(1H-pyrazol-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 54897039
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
2-fluoro-N-(1H-pyrazol-4-ylmethyl)aniline
CID 130629181
1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000596
N-(1H-pyrazol-4-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 54897524
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
1-(1H-pyrazol-4-yl)-N-(thiadiazol-4-ylmethyl)methanamine
CID 61000037

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine (CID 63050204) is N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine is Fc1cc(CNCc2cn[nH]c2)cc(F)c1F.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine?
The InChIKey is GPUSWNIFQXIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c12-9-1-7(2-10(13)11(9)14)3-15-4-8-5-16-17-6-8/h1-2,5-6,15H,3-4H2,(H,16,17).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine?
N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine has a molecular weight of 241.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine is sourced from PubChem (CID 63050204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).