2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide

C19H20ClN5O — CID 166027533

IUPAC2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
SMILESCc1cnn(-c2ccc(C(=O)NC3CCC4CCC3N4C#N)c(Cl)c2)c1
InChIInChI=1S/C19H20ClN5O/c1-12-9-22-25(10-12)14-2-5-15(16(20)8-14)19(26)23-17-6-3-13-4-7-18(17)24(13)11-21/h2,5,8-10,13,17-18H,3-4,6-7H2,1H3,(H,23,26)
InChIKeyLQTUXCYARXVSFU-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide

2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide (PubChem CID 166027533) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
PubChem CID166027533
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
SMILESCc1cnn(-c2ccc(C(=O)NC3CCC4CCC3N4C#N)c(Cl)c2)c1
InChIInChI=1S/C19H20ClN5O/c1-12-9-22-25(10-12)14-2-5-15(16(20)8-14)19(26)23-17-6-3-13-4-7-18(17)24(13)11-21/h2,5,8-10,13,17-18H,3-4,6-7H2,1H3,(H,23,26)
InChIKeyLQTUXCYARXVSFU-UHFFFAOYSA-N
XLogP3.04
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide (CID 166027533) is 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide is Cc1cnn(-c2ccc(C(=O)NC3CCC4CCC3N4C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide?
The InChIKey is LQTUXCYARXVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12-9-22-25(10-12)14-2-5-15(16(20)8-14)19(26)23-17-6-3-13-4-7-18(17)24(13)11-21/h2,5,8-10,13,17-18H,3-4,6-7H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide?
2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide has a molecular weight of 369.86 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 166027533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).