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

C12H19ClF3N3O — CID 103148778

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCCNC(CCOCC(F)(F)F)c1c(Cl)cnn1C
InChIInChI=1S/C12H19ClF3N3O/c1-3-5-17-10(4-6-20-8-12(14,15)16)11-9(13)7-18-19(11)2/h7,10,17H,3-6,8H2,1-2H3
InChIKeyPGYHHLYDOYVDRH-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.08
Rot. Bonds8

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

1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148778) has the molecular formula C12H19ClF3N3O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148778
Molecular FormulaC12H19ClF3N3O
Molecular Weight313.75 g/mol
Exact Mass313.12
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCCNC(CCOCC(F)(F)F)c1c(Cl)cnn1C
InChIInChI=1S/C12H19ClF3N3O/c1-3-5-17-10(4-6-20-8-12(14,15)16)11-9(13)7-18-19(11)2/h7,10,17H,3-6,8H2,1-2H3
InChIKeyPGYHHLYDOYVDRH-UHFFFAOYSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148627
1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
CID 105186139
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-ethylpyrazol-5-yl)-3-propoxy-N-propylpropan-1-amine
CID 105183176
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
1-(1-methylimidazol-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148770
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103150042
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylpentan-1-amine
CID 105046660
N-propyl-1-(1-propylimidazol-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148700
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403
1-(4-chloro-1-methylpyrazol-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 114648465

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148778) is 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CCCNC(CCOCC(F)(F)F)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is PGYHHLYDOYVDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N3O/c1-3-5-17-10(4-6-20-8-12(14,15)16)11-9(13)7-18-19(11)2/h7,10,17H,3-6,8H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 313.75 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).