1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C21H26F3N3O4 — CID 171695679

IUPAC1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-2-9-23-14-18-17-13-21(12-16-4-3-10-24-16)8-7-19(17)22(20-18)11-15-5-6-15;3-2(4,5)1(6)7/h2-4,10,15H,1,5-9,11-14H2;(H,6,7)
InChIKeyGFPMLISSIKYIDF-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.78
Rot. Bonds8

About 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171695679) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171695679
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-2-9-23-14-18-17-13-21(12-16-4-3-10-24-16)8-7-19(17)22(20-18)11-15-5-6-15;3-2(4,5)1(6)7/h2-4,10,15H,1,5-9,11-14H2;(H,6,7)
InChIKeyGFPMLISSIKYIDF-UHFFFAOYSA-N
XLogP3.78
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155869483
1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742258
3-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742264
1-methyl-3-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155857263
3-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405724
1-(cyclopropylmethyl)-3-(methoxymethyl)-5-[(3-methylimidazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742250
1-(cyclopropylmethyl)-5-propan-2-yl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697336
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
5-(cyclopropylmethyl)-1-methyl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746640
4a-(cyclopropylmethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155859538
3-(cyclopropylmethoxymethyl)-1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744333
1-(cyclopropylmethyl)-N-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26144467

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 171695679) is 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is C=CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GFPMLISSIKYIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-2-9-23-14-18-17-13-21(12-16-4-3-10-24-16)8-7-19(17)22(20-18)11-15-5-6-15;3-2(4,5)1(6)7/h2-4,10,15H,1,5-9,11-14H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).