7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3 — CID 155825925

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C2HF3O2/c1-3-8-21-16-7-10-20(13-14-11-18-19(2)12-14)9-6-15(16)4-5-17(21)22;3-2(4,5)1(6)7/h3-5,11-12H,1,6-10,13H2,2H3;(H,6,7)
InChIKeyZXDGTYHRNAFSKX-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.00
Rot. Bonds4

About 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid

7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155825925) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155825925
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C2HF3O2/c1-3-8-21-16-7-10-20(13-14-11-18-19(2)12-14)9-6-15(16)4-5-17(21)22;3-2(4,5)1(6)7/h3-5,11-12H,1,6-10,13H2,2H3;(H,6,7)
InChIKeyZXDGTYHRNAFSKX-UHFFFAOYSA-N
XLogP2.00
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97466869
(5S,9S)-7-[(1-methylpyrazol-4-yl)methyl]-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155834091
1-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155862722
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
7-(cyclobutylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745725
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155853075
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
6-[(1-methylpyrazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171685977
N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696661
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid (CID 155825925) is 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid is C=CCn1c2c(ccc1=O)CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZXDGTYHRNAFSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.C2HF3O2/c1-3-8-21-16-7-10-20(13-14-11-18-19(2)12-14)9-6-15(16)4-5-17(21)22;3-2(4,5)1(6)7/h3-5,11-12H,1,6-10,13H2,2H3;(H,6,7).
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).