9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C18H23N5O — CID 71867133

IUPAC9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)Nc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C18H23N5O/c1-21-15-7-8-17(21)13-22(10-9-15)18(24)20-14-11-19-23(12-14)16-5-3-2-4-6-16/h2-6,11-12,15,17H,7-10,13H2,1H3,(H,20,24)
InChIKeyXULIDEZEGGSRDT-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.57
Rot. Bonds2

About 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 71867133) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID71867133
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)Nc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C18H23N5O/c1-21-15-7-8-17(21)13-22(10-9-15)18(24)20-14-11-19-23(12-14)16-5-3-2-4-6-16/h2-6,11-12,15,17H,7-10,13H2,1H3,(H,20,24)
InChIKeyXULIDEZEGGSRDT-UHFFFAOYSA-N
XLogP2.57
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 71867133) is 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1C2CCC1CN(C(=O)Nc1cnn(-c3ccccc3)c1)CC2.
What is the InChIKey of 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is XULIDEZEGGSRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-15-7-8-17(21)13-22(10-9-15)18(24)20-14-11-19-23(12-14)16-5-3-2-4-6-16/h2-6,11-12,15,17H,7-10,13H2,1H3,(H,20,24).
What are the key properties of 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 71867133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).