N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 118742961

IUPACN-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c2c(nn1CC1CC1)C(CNC1CCOCC1)OCC2
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-2-12(1)10-19-11-13-3-8-21-15(16(13)18-19)9-17-14-4-6-20-7-5-14;3-2(4,5)1(6)7/h11-12,14-15,17H,1-10H2;(H,6,7)
InChIKeyUVDRHCUWNQVLER-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.31
Rot. Bonds5

About N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742961) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118742961
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC NameN-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1c2c(nn1CC1CC1)C(CNC1CCOCC1)OCC2
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-2-12(1)10-19-11-13-3-8-21-15(16(13)18-19)9-17-14-4-6-20-7-5-14;3-2(4,5)1(6)7/h11-12,14-15,17H,1-10H2;(H,6,7)
InChIKeyUVDRHCUWNQVLER-UHFFFAOYSA-N
XLogP2.31
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (CID 118742961) is N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1c2c(nn1CC1CC1)C(CNC1CCOCC1)OCC2.
What is the InChIKey of N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UVDRHCUWNQVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-2-12(1)10-19-11-13-3-8-21-15(16(13)18-19)9-17-14-4-6-20-7-5-14;3-2(4,5)1(6)7/h11-12,14-15,17H,1-10H2;(H,6,7).
What are the key properties of N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).