4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C19H23ClN4O — CID 51391452

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2
InChIInChI=1S/C19H23ClN4O/c1-23-17-6-7-18(23)9-16(8-17)22-19(25)14-4-2-13(3-5-14)11-24-12-15(20)10-21-24/h2-5,10,12,16-18H,6-9,11H2,1H3,(H,22,25)/t16?,17-,18+
InChIKeyWYKVUTLSYQQRKP-AYHJJNSGSA-N
MW358.87 g/mol
LogP2.94
Rot. Bonds4

About 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 51391452) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID51391452
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2
InChIInChI=1S/C19H23ClN4O/c1-23-17-6-7-18(23)9-16(8-17)22-19(25)14-4-2-13(3-5-14)11-24-12-15(20)10-21-24/h2-5,10,12,16-18H,6-9,11H2,1H3,(H,22,25)/t16?,17-,18+
InChIKeyWYKVUTLSYQQRKP-AYHJJNSGSA-N
XLogP2.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 51391452) is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is WYKVUTLSYQQRKP-AYHJJNSGSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-23-17-6-7-18(23)9-16(8-17)22-19(25)14-4-2-13(3-5-14)11-24-12-15(20)10-21-24/h2-5,10,12,16-18H,6-9,11H2,1H3,(H,22,25)/t16?,17-,18+.
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 358.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 51391452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).