[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H21F3N4O4 — CID 155827770

IUPAC[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2ccc[nH]2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O2.C2HF3O2/c1-2-21-11-12-8-18(15(20)14-4-3-6-16-14)10-13-5-7-17-19(13)9-12;3-2(4,5)1(6)7/h3-7,12,16H,2,8-11H2,1H3;(H,6,7)
InChIKeyLVSBNGQZGPBKCC-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.15
Rot. Bonds4

About [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827770) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827770
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2ccc[nH]2)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O2.C2HF3O2/c1-2-21-11-12-8-18(15(20)14-4-3-6-16-14)10-13-5-7-17-19(13)9-12;3-2(4,5)1(6)7/h3-7,12,16H,2,8-11H2,1H3;(H,6,7)
InChIKeyLVSBNGQZGPBKCC-UHFFFAOYSA-N
XLogP2.15
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827770) is [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCOCC1CN(C(=O)c2ccc[nH]2)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LVSBNGQZGPBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C2HF3O2/c1-2-21-11-12-8-18(15(20)14-4-3-6-16-14)10-13-5-7-17-19(13)9-12;3-2(4,5)1(6)7/h3-7,12,16H,2,8-11H2,1H3;(H,6,7).
What are the key properties of [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).