[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C27H31N3O — CID 4711370

IUPAC[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)n1
InChIInChI=1S/C27H31N3O/c1-19-14-24(20-8-6-5-7-9-20)30(28-19)22-12-10-21(11-13-22)25(31)29-18-27(4)16-23(29)15-26(2,3)17-27/h5-14,23H,15-18H2,1-4H3
InChIKeyLDRQYLYZLKQNDD-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.89
Rot. Bonds3

About [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4711370) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID4711370
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)n1
InChIInChI=1S/C27H31N3O/c1-19-14-24(20-8-6-5-7-9-20)30(28-19)22-12-10-21(11-13-22)25(31)29-18-27(4)16-23(29)15-26(2,3)17-27/h5-14,23H,15-18H2,1-4H3
InChIKeyLDRQYLYZLKQNDD-UHFFFAOYSA-N
XLogP5.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4711370) is [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)n1.
What is the InChIKey of [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is LDRQYLYZLKQNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-19-14-24(20-8-6-5-7-9-20)30(28-19)22-12-10-21(11-13-22)25(31)29-18-27(4)16-23(29)15-26(2,3)17-27/h5-14,23H,15-18H2,1-4H3.
What are the key properties of [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 413.57 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 4711370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).