N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide

C18H23N5O — CID 90567422

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CN3CCN2CC3)cnn1-c1ccccc1
InChIInChI=1S/C18H23N5O/c1-14-17(12-20-23(14)15-5-3-2-4-6-15)18(24)19-11-16-13-21-7-9-22(16)10-8-21/h2-6,12,16H,7-11,13H2,1H3,(H,19,24)
InChIKeyGGSPJGYADMSWSR-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.91
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 90567422) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID90567422
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CN3CCN2CC3)cnn1-c1ccccc1
InChIInChI=1S/C18H23N5O/c1-14-17(12-20-23(14)15-5-3-2-4-6-15)18(24)19-11-16-13-21-7-9-22(16)10-8-21/h2-6,12,16H,7-11,13H2,1H3,(H,19,24)
InChIKeyGGSPJGYADMSWSR-UHFFFAOYSA-N
XLogP0.91
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide (CID 90567422) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2CN3CCN2CC3)cnn1-c1ccccc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is GGSPJGYADMSWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-17(12-20-23(14)15-5-3-2-4-6-15)18(24)19-11-16-13-21-7-9-22(16)10-8-21/h2-6,12,16H,7-11,13H2,1H3,(H,19,24).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90567422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).