1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine

C12H19ClF3N3O — CID 103215626

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(COCC(F)(F)F)NC
InChIInChI=1S/C12H19ClF3N3O/c1-4-19-10(11(13)8(2)18-19)5-9(17-3)6-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3
InChIKeyAYOXKRGMHXVWSC-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.57
Rot. Bonds7

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (PubChem CID 103215626) has the molecular formula C12H19ClF3N3O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
PubChem CID103215626
Molecular FormulaC12H19ClF3N3O
Molecular Weight313.75 g/mol
Exact Mass313.12
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(COCC(F)(F)F)NC
InChIInChI=1S/C12H19ClF3N3O/c1-4-19-10(11(13)8(2)18-19)5-9(17-3)6-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3
InChIKeyAYOXKRGMHXVWSC-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105160040
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propoxypropan-2-yl]hydrazine
CID 105209898
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216923
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149566
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726552
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051152
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148510

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (CID 103215626) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is CCn1nc(C)c(Cl)c1CC(COCC(F)(F)F)NC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The InChIKey is AYOXKRGMHXVWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N3O/c1-4-19-10(11(13)8(2)18-19)5-9(17-3)6-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine has a molecular weight of 313.75 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is sourced from PubChem (CID 103215626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).