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

C16H20ClN3 — CID 11460460

IUPAC3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C16H20ClN3/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20/h3-6,11,18H,7-10H2,1-2H3
InChIKeyXSAFPPQZQQQNGU-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.47
Rot. Bonds2

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

3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11460460) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11460460
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C16H20ClN3/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20/h3-6,11,18H,7-10H2,1-2H3
InChIKeyXSAFPPQZQQQNGU-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11460460) is 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)n1nc2c(c1-c1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is XSAFPPQZQQQNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-11(2)20-16(12-3-5-13(17)6-4-12)14-7-9-18-10-8-15(14)19-20/h3-6,11,18H,7-10H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 289.81 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11460460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).