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

C17H15Cl2N3S — CID 3954664

IUPAC1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3S/c18-11-6-7-14(13(19)10-11)22-17-12(4-1-2-8-20-17)16(21-22)15-5-3-9-23-15/h3,5-7,9-10,20H,1-2,4,8H2
InChIKeyKVLCPIVURFIKDY-UHFFFAOYSA-N
MW364.30 g/mol
LogP5.66
Rot. Bonds2

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

1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3954664) has the molecular formula C17H15Cl2N3S and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3954664
Molecular FormulaC17H15Cl2N3S
Molecular Weight364.30 g/mol
Exact Mass363.04
IUPAC Name1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3S/c18-11-6-7-14(13(19)10-11)22-17-12(4-1-2-8-20-17)16(21-22)15-5-3-9-23-15/h3,5-7,9-10,20H,1-2,4,8H2
InChIKeyKVLCPIVURFIKDY-UHFFFAOYSA-N
XLogP5.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.30
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

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Related Compounds

1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3911366
3-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3629641
3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 4012686
3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925292
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3519301
3-(4-bromophenyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3972534
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3954664) is 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KVLCPIVURFIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3S/c18-11-6-7-14(13(19)10-11)22-17-12(4-1-2-8-20-17)16(21-22)15-5-3-9-23-15/h3,5-7,9-10,20H,1-2,4,8H2.
What are the key properties of 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 364.30 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3954664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).