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

C18H18ClN3S — CID 3659542

IUPAC3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc(Cl)s3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-5-7-13(8-6-12)22-18-14(4-2-3-11-20-18)17(21-22)15-9-10-16(19)23-15/h5-10,20H,2-4,11H2,1H3
InChIKeySHUJFGFEJBIILI-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.31
Rot. Bonds2

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

3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3659542) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3659542
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc(Cl)s3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H18ClN3S/c1-12-5-7-13(8-6-12)22-18-14(4-2-3-11-20-18)17(21-22)15-9-10-16(19)23-15/h5-10,20H,2-4,11H2,1H3
InChIKeySHUJFGFEJBIILI-UHFFFAOYSA-N
XLogP5.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4264877
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3895371
3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545150
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3511967
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3629641
1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3562258
1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3483174
1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3975850
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591284
3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925292

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3659542) is 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3ccc(Cl)s3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is SHUJFGFEJBIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12-5-7-13(8-6-12)22-18-14(4-2-3-11-20-18)17(21-22)15-9-10-16(19)23-15/h5-10,20H,2-4,11H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 343.88 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3659542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).