N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

C13H13ClF3N3 — CID 114648823

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H13ClF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)7-4-9(15)11(17)10(16)5-7/h4-6,12,18H,3H2,1-2H3
InChIKeyQGFAULMKGAYINQ-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 114648823) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID114648823
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H13ClF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)7-4-9(15)11(17)10(16)5-7/h4-6,12,18H,3H2,1-2H3
InChIKeyQGFAULMKGAYINQ-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)-(4-ethoxyphenyl)methyl]ethanamine
CID 105046393
N-[(4-chloro-1-methylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 105046319
[(4-chloro-1-propylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]hydrazine
CID 105208071
N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 114687378
N-[(4-chloro-1-methylpyrazol-5-yl)-thieno[3,2-b]pyridin-6-ylmethyl]ethanamine
CID 114659039
N-[(4-chloro-1-methylpyrazol-5-yl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 114658469
N-[(4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114646379
3-(4-chloro-1-methylpyrazol-5-yl)-N-ethylbutan-2-amine
CID 114662988
N-[(4-chloro-1-methylpyrazol-5-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 114647242
1-(4-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651089
N-[(3-fluoro-4-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114647859
N-[(3-bromo-2-chlorophenyl)-(4-chloro-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105046639

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (CID 114648823) is N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)c(F)c1)c1c(Cl)cnn1C.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is QGFAULMKGAYINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-3-18-12(13-8(14)6-19-20(13)2)7-4-9(15)11(17)10(16)5-7/h4-6,12,18H,3H2,1-2H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 303.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114648823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).