3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine

C21H22ClN3 — CID 59752572

IUPAC3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
SMILESCc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCCNC3)cc1
InChIInChI=1S/C21H22ClN3/c1-15-4-6-16(7-5-15)14-25-20-3-2-12-23-13-19(20)21(24-25)17-8-10-18(22)11-9-17/h4-11,23H,2-3,12-14H2,1H3
InChIKeyFDCBNFOBCFCQBU-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.60
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine

3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine (PubChem CID 59752572) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
PubChem CID59752572
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
SMILESCc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCCNC3)cc1
InChIInChI=1S/C21H22ClN3/c1-15-4-6-16(7-5-15)14-25-20-3-2-12-23-13-19(20)21(24-25)17-8-10-18(22)11-9-17/h4-11,23H,2-3,12-14H2,1H3
InChIKeyFDCBNFOBCFCQBU-UHFFFAOYSA-N
XLogP4.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine (CID 59752572) is 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine is Cc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCCNC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The InChIKey is FDCBNFOBCFCQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-15-4-6-16(7-5-15)14-25-20-3-2-12-23-13-19(20)21(24-25)17-8-10-18(22)11-9-17/h4-11,23H,2-3,12-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine has a molecular weight of 351.88 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 59752572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).