3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C18H17Cl2N3S — CID 24873026

IUPAC3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESClc1ccc(-c2c3c(nn2Cc2ccc(Cl)s2)CCNCC3)cc1
InChIInChI=1S/C18H17Cl2N3S/c19-13-3-1-12(2-4-13)18-15-7-9-21-10-8-16(15)22-23(18)11-14-5-6-17(20)24-14/h1-6,21H,7-11H2
InChIKeyKMGWMEMAOCKHIA-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.65
Rot. Bonds3

About 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873026) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873026
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC Name3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESClc1ccc(-c2c3c(nn2Cc2ccc(Cl)s2)CCNCC3)cc1
InChIInChI=1S/C18H17Cl2N3S/c19-13-3-1-12(2-4-13)18-15-7-9-21-10-8-16(15)22-23(18)11-14-5-6-17(20)24-14/h1-6,21H,7-11H2
InChIKeyKMGWMEMAOCKHIA-UHFFFAOYSA-N
XLogP4.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873026) is 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is Clc1ccc(-c2c3c(nn2Cc2ccc(Cl)s2)CCNCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is KMGWMEMAOCKHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c19-13-3-1-12(2-4-13)18-15-7-9-21-10-8-16(15)22-23(18)11-14-5-6-17(20)24-14/h1-6,21H,7-11H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 378.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).