N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide

C21H26ClN3O — CID 163479524

IUPACN-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide
SMILESCCCCC1C2CCC1(NC(=O)c1cnn(C)c1Cl)c1ccc(C)cc12
InChIInChI=1S/C21H26ClN3O/c1-4-5-6-17-14-9-10-21(17,18-8-7-13(2)11-15(14)18)24-20(26)16-12-23-25(3)19(16)22/h7-8,11-12,14,17H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyCNMUUZNRNACMLU-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.70
Rot. Bonds5

About N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide

N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide (PubChem CID 163479524) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide
PubChem CID163479524
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC NameN-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide
SMILESCCCCC1C2CCC1(NC(=O)c1cnn(C)c1Cl)c1ccc(C)cc12
InChIInChI=1S/C21H26ClN3O/c1-4-5-6-17-14-9-10-21(17,18-8-7-13(2)11-15(14)18)24-20(26)16-12-23-25(3)19(16)22/h7-8,11-12,14,17H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyCNMUUZNRNACMLU-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide (CID 163479524) is N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide is CCCCC1C2CCC1(NC(=O)c1cnn(C)c1Cl)c1ccc(C)cc12.
What is the InChIKey of N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide?
The InChIKey is CNMUUZNRNACMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-4-5-6-17-14-9-10-21(17,18-8-7-13(2)11-15(14)18)24-20(26)16-12-23-25(3)19(16)22/h7-8,11-12,14,17H,4-6,9-10H2,1-3H3,(H,24,26).
What are the key properties of N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide?
N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide has a molecular weight of 371.91 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11-butyl-5-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-5-chloro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 163479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).