1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H19ClN4 — CID 63100601

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1nn(C)c(Cl)c1CN1CCNCc2ccccc21
InChIInChI=1S/C15H19ClN4/c1-11-13(15(16)19(2)18-11)10-20-8-7-17-9-12-5-3-4-6-14(12)20/h3-6,17H,7-10H2,1-2H3
InChIKeyUFQKINXKEYIBME-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.49
Rot. Bonds2

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100601) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100601
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1nn(C)c(Cl)c1CN1CCNCc2ccccc21
InChIInChI=1S/C15H19ClN4/c1-11-13(15(16)19(2)18-11)10-20-8-7-17-9-12-5-3-4-6-14(12)20/h3-6,17H,7-10H2,1-2H3
InChIKeyUFQKINXKEYIBME-UHFFFAOYSA-N
XLogP2.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100601) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1nn(C)c(Cl)c1CN1CCNCc2ccccc21.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is UFQKINXKEYIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-11-13(15(16)19(2)18-11)10-20-8-7-17-9-12-5-3-4-6-14(12)20/h3-6,17H,7-10H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 290.80 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).