6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C21H26ClN5 — CID 154566608

IUPAC6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCCc1nn(C)c(Cl)c1CN1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C21H26ClN5/c1-4-18-17(21(22)26(3)23-18)14-27-12-10-16-19(11-13-27)25(2)24-20(16)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyXNVYABYCZKQNKB-UHFFFAOYSA-N
MW383.93 g/mol
LogP3.64
Rot. Bonds4

About 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 154566608) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID154566608
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCCc1nn(C)c(Cl)c1CN1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C21H26ClN5/c1-4-18-17(21(22)26(3)23-18)14-27-12-10-16-19(11-13-27)25(2)24-20(16)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyXNVYABYCZKQNKB-UHFFFAOYSA-N
XLogP3.64
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 154566608) is 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is CCc1nn(C)c(Cl)c1CN1CCc2c(-c3ccccc3)nn(C)c2CC1.
What is the InChIKey of 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is XNVYABYCZKQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-4-18-17(21(22)26(3)23-18)14-27-12-10-16-19(11-13-27)25(2)24-20(16)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3.
What are the key properties of 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 383.93 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 154566608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).