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

C18H18ClN3S — CID 3939751

IUPAC1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C18H18ClN3S/c1-12-10-14(19)5-6-16(12)22-18-15(4-2-3-8-20-18)17(21-22)13-7-9-23-11-13/h5-7,9-11,20H,2-4,8H2,1H3
InChIKeyIXJHVBNIKBQMKI-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.31
Rot. Bonds2

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

1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3939751) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3939751
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccsc2)c2c1NCCCC2
InChIInChI=1S/C18H18ClN3S/c1-12-10-14(19)5-6-16(12)22-18-15(4-2-3-8-20-18)17(21-22)13-7-9-23-11-13/h5-7,9-11,20H,2-4,8H2,1H3
InChIKeyIXJHVBNIKBQMKI-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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5193247
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-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5030651
1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4573353
1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3994174
1-(4-chloro-2-methylphenyl)-3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3884202
1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123864
1-(3,5-dichlorophenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3493774
1-(4-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3987302
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3253444
1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5008359

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3939751) is 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cc(Cl)ccc1-n1nc(-c2ccsc2)c2c1NCCCC2.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is IXJHVBNIKBQMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12-10-14(19)5-6-16(12)22-18-15(4-2-3-8-20-18)17(21-22)13-7-9-23-11-13/h5-7,9-11,20H,2-4,8H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-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 1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3939751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).