1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 118744698

IUPAC1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7)
InChIKeyQVBWEJGJPVYLNS-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.17
Rot. Bonds4

About 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118744698) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118744698
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7)
InChIKeyQVBWEJGJPVYLNS-UHFFFAOYSA-N
XLogP2.17
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 118744698) is 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QVBWEJGJPVYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16;3-2(4,5)1(6)7/h3-8H,2,9-13H2,1H3;(H,6,7).
What are the key properties of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).