(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

C19H20F4N4O4 — CID 155836729

IUPAC(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC=CCOCC1CN(C(=O)c2ccncc2F)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN4O2.C2HF3O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18;3-2(4,5)1(6)7/h2-6,8,13H,1,7,9-12H2;(H,6,7)
InChIKeyGJFBYSJIMDTNSQ-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.53
Rot. Bonds5

About (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836729) has the molecular formula C19H20F4N4O4 and a molecular weight of 444.39 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155836729
Molecular FormulaC19H20F4N4O4
Molecular Weight444.39 g/mol
Exact Mass444.14
IUPAC Name(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC=CCOCC1CN(C(=O)c2ccncc2F)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN4O2.C2HF3O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18;3-2(4,5)1(6)7/h2-6,8,13H,1,7,9-12H2;(H,6,7)
InChIKeyGJFBYSJIMDTNSQ-UHFFFAOYSA-N
XLogP2.53
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.53
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'}

Analyze (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone
CID 118739412
[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742760
[4-(ethoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744168
1-Methyl-7-(pyridine-3-carbonyl)-4,5,6,8-tetrahydropyrazolo[5,4-c]azepine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 118744320
5-acetyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744354
[7-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746051
N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747074
N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747202
N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747204
[7-(Cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 131643588
(3-Fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131643916
[4-[[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 71855110

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155836729) is (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is C=CCOCC1CN(C(=O)c2ccncc2F)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GJFBYSJIMDTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2.C2HF3O2/c1-2-7-24-12-13-9-21(11-14-3-6-20-22(14)10-13)17(23)15-4-5-19-8-16(15)18;3-2(4,5)1(6)7/h2-6,8,13H,1,7,9-12H2;(H,6,7).
What are the key properties of (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
(3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).