N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine

C13H18F3N5 — CID 19625534

IUPACN-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine
SMILESCCn1nc(CNC(C)c2ccn(C)n2)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N5/c1-4-21-12(13(14,15)16)7-10(18-21)8-17-9(2)11-5-6-20(3)19-11/h5-7,9,17H,4,8H2,1-3H3
InChIKeyKXZQGMSGQDCTJV-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.51
Rot. Bonds5

About N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine

N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 19625534) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine
PubChem CID19625534
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC NameN-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine
SMILESCCn1nc(CNC(C)c2ccn(C)n2)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N5/c1-4-21-12(13(14,15)16)7-10(18-21)8-17-9(2)11-5-6-20(3)19-11/h5-7,9,17H,4,8H2,1-3H3
InChIKeyKXZQGMSGQDCTJV-UHFFFAOYSA-N
XLogP2.51
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)ethanamine
CID 19625057
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanamine
CID 19625434
1-(1-ethylpyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 121283382
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78920967
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107167630
N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 82882474
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butan-2-amine
CID 78920945
N-[1-(1-methylpyrazol-3-yl)ethyl]-2,6-di(propan-2-yl)aniline
CID 146337355
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78921673

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine (CID 19625534) is N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine is CCn1nc(CNC(C)c2ccn(C)n2)cc1C(F)(F)F.
What is the InChIKey of N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is KXZQGMSGQDCTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5/c1-4-21-12(13(14,15)16)7-10(18-21)8-17-9(2)11-5-6-20(3)19-11/h5-7,9,17H,4,8H2,1-3H3.
What are the key properties of N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine?
N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 301.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 19625534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).