[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone

C17H26N4O — CID 138035787

IUPAC[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone
SMILESCC(C)Cn1ncc(C(=O)N2CCN3CCC2C3)c1C1CC1
InChIInChI=1S/C17H26N4O/c1-12(2)10-21-16(13-3-4-13)15(9-18-21)17(22)20-8-7-19-6-5-14(20)11-19/h9,12-14H,3-8,10-11H2,1-2H3
InChIKeyBJCAAKJUDLVIDG-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.95
Rot. Bonds4

About [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone

[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone (PubChem CID 138035787) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone
PubChem CID138035787
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone
SMILESCC(C)Cn1ncc(C(=O)N2CCN3CCC2C3)c1C1CC1
InChIInChI=1S/C17H26N4O/c1-12(2)10-21-16(13-3-4-13)15(9-18-21)17(22)20-8-7-19-6-5-14(20)11-19/h9,12-14H,3-8,10-11H2,1-2H3
InChIKeyBJCAAKJUDLVIDG-UHFFFAOYSA-N
XLogP1.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone?
The IUPAC name of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone (CID 138035787) is [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone?
The canonical SMILES for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone is CC(C)Cn1ncc(C(=O)N2CCN3CCC2C3)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone?
The InChIKey is BJCAAKJUDLVIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12(2)10-21-16(13-3-4-13)15(9-18-21)17(22)20-8-7-19-6-5-14(20)11-19/h9,12-14H,3-8,10-11H2,1-2H3.
What are the key properties of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone?
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone is sourced from PubChem (CID 138035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).