1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C21H21ClFN3 — CID 3608135

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C21H21ClFN3/c1-14-9-10-16(13-18(14)22)26-21-17(7-4-5-11-24-21)20(25-26)12-15-6-2-3-8-19(15)23/h2-3,6,8-10,13,24H,4-5,7,11-12H2,1H3
InChIKeyPPRDDGJKAHWRJU-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.31
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3608135) has the molecular formula C21H21ClFN3 and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3608135
Molecular FormulaC21H21ClFN3
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C21H21ClFN3/c1-14-9-10-16(13-18(14)22)26-21-17(7-4-5-11-24-21)20(25-26)12-15-6-2-3-8-19(15)23/h2-3,6,8-10,13,24H,4-5,7,11-12H2,1H3
InChIKeyPPRDDGJKAHWRJU-UHFFFAOYSA-N
XLogP5.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107359
3-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5126981
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3986961
1-(5-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4289754
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113
3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3877743
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
3-[(2-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039479
1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3887023
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3608135) is 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is PPRDDGJKAHWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3/c1-14-9-10-16(13-18(14)22)26-21-17(7-4-5-11-24-21)20(25-26)12-15-6-2-3-8-19(15)23/h2-3,6,8-10,13,24H,4-5,7,11-12H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 369.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).