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

C24H22ClN3 — CID 3916662

IUPAC1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc3ccccc3c2)c2c1NCCCC2
InChIInChI=1S/C24H22ClN3/c1-16-21(25)10-6-11-22(16)28-24-20(9-4-5-14-26-24)23(27-28)19-13-12-17-7-2-3-8-18(17)15-19/h2-3,6-8,10-13,15,26H,4-5,9,14H2,1H3
InChIKeyDWUVFSBPZMCCER-UHFFFAOYSA-N
MW387.91 g/mol
LogP6.40
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3916662) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3916662
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc3ccccc3c2)c2c1NCCCC2
InChIInChI=1S/C24H22ClN3/c1-16-21(25)10-6-11-22(16)28-24-20(9-4-5-14-26-24)23(27-28)19-13-12-17-7-2-3-8-18(17)15-19/h2-3,6-8,10-13,15,26H,4-5,9,14H2,1H3
InChIKeyDWUVFSBPZMCCER-UHFFFAOYSA-N
XLogP6.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3624418
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3888845
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4671899
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5137397
1-(2,5-dimethylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890649
3-(5-chloro-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5184758
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3916662) is 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1c(Cl)cccc1-n1nc(-c2ccc3ccccc3c2)c2c1NCCCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DWUVFSBPZMCCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3/c1-16-21(25)10-6-11-22(16)28-24-20(9-4-5-14-26-24)23(27-28)19-13-12-17-7-2-3-8-18(17)15-19/h2-3,6-8,10-13,15,26H,4-5,9,14H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 387.91 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3916662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).