7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H26F3N5O3 — CID 155832312

IUPAC7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2Cc3ccnn3CC(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-20-7-15(6-19-20)8-21-9-16(13-23-12-14-2-3-14)10-22-17(11-21)4-5-18-22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-13H2,1H3;(H,6,7)
InChIKeyZVBJMJATFRFYKB-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.31
Rot. Bonds6

About 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155832312) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155832312
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2Cc3ccnn3CC(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-20-7-15(6-19-20)8-21-9-16(13-23-12-14-2-3-14)10-22-17(11-21)4-5-18-22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-13H2,1H3;(H,6,7)
InChIKeyZVBJMJATFRFYKB-UHFFFAOYSA-N
XLogP2.31
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155832312) is 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cn1cc(CN2Cc3ccnn3CC(COCC3CC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ZVBJMJATFRFYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.C2HF3O2/c1-20-7-15(6-19-20)8-21-9-16(13-23-12-14-2-3-14)10-22-17(11-21)4-5-18-22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-13H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 429.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).