7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H25ClN6 — CID 26276283

IUPAC7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nn(C)c(Cl)c1CN1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C20H25ClN6/c1-15-17(20(21)25(2)24-15)14-26-11-10-19-23-22-18(27(19)13-12-26)9-8-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3
InChIKeyZWEYGXKFEMJING-UHFFFAOYSA-N
MW384.92 g/mol
LogP2.82
Rot. Bonds5

About 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 26276283) has the molecular formula C20H25ClN6 and a molecular weight of 384.92 g/mol. Its IUPAC name is 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID26276283
Molecular FormulaC20H25ClN6
Molecular Weight384.92 g/mol
Exact Mass384.18
IUPAC Name7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nn(C)c(Cl)c1CN1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C20H25ClN6/c1-15-17(20(21)25(2)24-15)14-26-11-10-19-23-22-18(27(19)13-12-26)9-8-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3
InChIKeyZWEYGXKFEMJING-UHFFFAOYSA-N
XLogP2.82
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.92
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 26276283) is 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nn(C)c(Cl)c1CN1CCc2nnc(CCc3ccccc3)n2CC1.
What is the InChIKey of 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is ZWEYGXKFEMJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6/c1-15-17(20(21)25(2)24-15)14-26-11-10-19-23-22-18(27(19)13-12-26)9-8-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3.
What are the key properties of 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 384.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 26276283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).