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

C21H27F3N4O3 — CID 118745244

IUPAC7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2Cc3ccnn3CC(COCC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-15-3-2-4-18(21-15)11-22-9-17(14-24-13-16-5-6-16)10-23-19(12-22)7-8-20-23;3-2(4,5)1(6)7/h2-4,7-8,16-17H,5-6,9-14H2,1H3;(H,6,7)
InChIKeyOWITUSMRHBXHEB-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.28
Rot. Bonds6

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

7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745244) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745244
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2Cc3ccnn3CC(COCC3CC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-15-3-2-4-18(21-15)11-22-9-17(14-24-13-16-5-6-16)10-23-19(12-22)7-8-20-23;3-2(4,5)1(6)7/h2-4,7-8,16-17H,5-6,9-14H2,1H3;(H,6,7)
InChIKeyOWITUSMRHBXHEB-UHFFFAOYSA-N
XLogP3.28
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(Cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118745245
3-(5-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
CID 56884719
1-(5-ethyl-2-pyridinyl)-N-methyl-N-[[5-[[(3R)-oxolan-3-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanamine
CID 98771501
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746697
Tert-butyl 3-fluoro-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 118048270
5-(Oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823464
N,N-dimethyl-2-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155823530
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155827076
2-Methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155827179
7-(Cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
7-(Cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828872

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118745244) is 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2Cc3ccnn3CC(COCC3CC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is OWITUSMRHBXHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.C2HF3O2/c1-15-3-2-4-18(21-15)11-22-9-17(14-24-13-16-5-6-16)10-23-19(12-22)7-8-20-23;3-2(4,5)1(6)7/h2-4,7-8,16-17H,5-6,9-14H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).