1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H20N4 — CID 103815442

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cc(CCN2CCNCc3ccccc32)cn1
InChIInChI=1S/C15H20N4/c1-18-12-13(10-17-18)6-8-19-9-7-16-11-14-4-2-3-5-15(14)19/h2-5,10,12,16H,6-9,11H2,1H3
InChIKeyZNWGQAFPKTVJAT-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.57
Rot. Bonds3

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 103815442) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID103815442
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cc(CCN2CCNCc3ccccc32)cn1
InChIInChI=1S/C15H20N4/c1-18-12-13(10-17-18)6-8-19-9-7-16-11-14-4-2-3-5-15(14)19/h2-5,10,12,16H,6-9,11H2,1H3
InChIKeyZNWGQAFPKTVJAT-UHFFFAOYSA-N
XLogP1.57
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
1-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 103014159
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 103857929
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
CID 63101501
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815443
5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
CID 119921166
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 103815442) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cn1cc(CCN2CCNCc3ccccc32)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZNWGQAFPKTVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-18-12-13(10-17-18)6-8-19-9-7-16-11-14-4-2-3-5-15(14)19/h2-5,10,12,16H,6-9,11H2,1H3.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 256.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 103815442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).