5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

C17H24F3N3O3 — CID 155838935

IUPAC5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CC2CC3OCC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-17-7-12(6-16-17)8-18-9-13-4-14(18)5-15(13)19-10-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3;(H,6,7)
InChIKeyPCKNTPZOVWUNBW-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.44
Rot. Bonds5

About 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 155838935) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID155838935
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CC2CC3OCC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-17-7-12(6-16-17)8-18-9-13-4-14(18)5-15(13)19-10-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3;(H,6,7)
InChIKeyPCKNTPZOVWUNBW-UHFFFAOYSA-N
XLogP2.44
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (CID 155838935) is 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3CC2CC3OCC2CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is PCKNTPZOVWUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.C2HF3O2/c1-17-7-12(6-16-17)8-18-9-13-4-14(18)5-15(13)19-10-11-2-3-11;3-2(4,5)1(6)7/h6-7,11,13-15H,2-5,8-10H2,1H3;(H,6,7).
What are the key properties of 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).