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

C17H22FN3 — CID 59752674

IUPAC3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC1Cc2c(nn(C(C)C)c2-c2ccc(F)cc2)CCN1
InChIInChI=1S/C17H22FN3/c1-11(2)21-17(13-4-6-14(18)7-5-13)15-10-12(3)19-9-8-16(15)20-21/h4-7,11-12,19H,8-10H2,1-3H3
InChIKeyNELMGJUBZMNTFN-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.35
Rot. Bonds2

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

3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 59752674) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID59752674
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC1Cc2c(nn(C(C)C)c2-c2ccc(F)cc2)CCN1
InChIInChI=1S/C17H22FN3/c1-11(2)21-17(13-4-6-14(18)7-5-13)15-10-12(3)19-9-8-16(15)20-21/h4-7,11-12,19H,8-10H2,1-3H3
InChIKeyNELMGJUBZMNTFN-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 59752674) is 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC1Cc2c(nn(C(C)C)c2-c2ccc(F)cc2)CCN1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is NELMGJUBZMNTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-11(2)21-17(13-4-6-14(18)7-5-13)15-10-12(3)19-9-8-16(15)20-21/h4-7,11-12,19H,8-10H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 287.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 59752674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).