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

C24H22ClN3 — CID 5140463

IUPAC1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc4ccccc4c3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C24H22ClN3/c1-16-9-12-20(15-22(16)25)28-24-21(8-4-5-13-26-24)23(27-28)19-11-10-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-12,14-15,26H,4-5,8,13H2,1H3
InChIKeyDVFZJDADURLNTN-UHFFFAOYSA-N
MW387.91 g/mol
LogP6.40
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5140463) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5140463
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc4ccccc4c3)c3c2NCCCC3)cc1Cl
InChIInChI=1S/C24H22ClN3/c1-16-9-12-20(15-22(16)25)28-24-21(8-4-5-13-26-24)23(27-28)19-11-10-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-12,14-15,26H,4-5,8,13H2,1H3
InChIKeyDVFZJDADURLNTN-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5140463) is 1-(3-chloro-4-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-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3ccc4ccccc4c3)c3c2NCCCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DVFZJDADURLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3/c1-16-9-12-20(15-22(16)25)28-24-21(8-4-5-13-26-24)23(27-28)19-11-10-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-12,14-15,26H,4-5,8,13H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chloro-4-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-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5140463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).