1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C18H17ClN4 — CID 4572183

IUPAC1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cccnc3)c3c2NCCCC3)c1
InChIInChI=1S/C18H17ClN4/c19-14-6-3-7-15(11-14)23-18-16(8-1-2-10-21-18)17(22-23)13-5-4-9-20-12-13/h3-7,9,11-12,21H,1-2,8,10H2
InChIKeyFMVFHMVFIRGTQT-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.34
Rot. Bonds2

About 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4572183) has the molecular formula C18H17ClN4 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4572183
Molecular FormulaC18H17ClN4
Molecular Weight324.81 g/mol
Exact Mass324.11
IUPAC Name1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cccnc3)c3c2NCCCC3)c1
InChIInChI=1S/C18H17ClN4/c19-14-6-3-7-15(11-14)23-18-16(8-1-2-10-21-18)17(22-23)13-5-4-9-20-12-13/h3-7,9,11-12,21H,1-2,8,10H2
InChIKeyFMVFHMVFIRGTQT-UHFFFAOYSA-N
XLogP4.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3600824
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5253118
1-(4-chlorophenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4590575
3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5024679
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591284
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4695634
3-(3-chlorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4263144
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
3-(3-methoxyphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5032322
1-(4-methylphenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3952494
1-(3,5-dichlorophenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4014803

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4572183) is 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1cccc(-n2nc(-c3cccnc3)c3c2NCCCC3)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is FMVFHMVFIRGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4/c19-14-6-3-7-15(11-14)23-18-16(8-1-2-10-21-18)17(22-23)13-5-4-9-20-12-13/h3-7,9,11-12,21H,1-2,8,10H2.
What are the key properties of 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 324.81 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4572183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).