N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine

C9H13ClF3N3 — CID 60891183

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCc1nn(C)c(Cl)c1CN(C)CC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-6-7(8(10)16(3)14-6)4-15(2)5-9(11,12)13/h4-5H2,1-3H3
InChIKeyCHIORWCOEZUDBI-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.38
Rot. Bonds3

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 60891183) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID60891183
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCc1nn(C)c(Cl)c1CN(C)CC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-6-7(8(10)16(3)14-6)4-15(2)5-9(11,12)13/h4-5H2,1-3H3
InChIKeyCHIORWCOEZUDBI-UHFFFAOYSA-N
XLogP2.38
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine (CID 60891183) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine is Cc1nn(C)c(Cl)c1CN(C)CC(F)(F)F.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is CHIORWCOEZUDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-6-7(8(10)16(3)14-6)4-15(2)5-9(11,12)13/h4-5H2,1-3H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 255.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 60891183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).