5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide

C21H30N4O — CID 118242492

IUPAC5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CC3=CCC4CC3C2C4)c1N1CCCCCC1
InChIInChI=1S/C21H30N4O/c1-24-21(25-8-4-2-3-5-9-25)18(13-22-24)20(26)23-19-12-15-7-6-14-10-16(15)17(19)11-14/h7,13-14,16-17,19H,2-6,8-12H2,1H3,(H,23,26)
InChIKeyDJVMPAKFBNLDAY-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.28
Rot. Bonds3

About 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide

5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide (PubChem CID 118242492) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide
PubChem CID118242492
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CC3=CCC4CC3C2C4)c1N1CCCCCC1
InChIInChI=1S/C21H30N4O/c1-24-21(25-8-4-2-3-5-9-25)18(13-22-24)20(26)23-19-12-15-7-6-14-10-16(15)17(19)11-14/h7,13-14,16-17,19H,2-6,8-12H2,1H3,(H,23,26)
InChIKeyDJVMPAKFBNLDAY-UHFFFAOYSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide (CID 118242492) is 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CC3=CCC4CC3C2C4)c1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide?
The InChIKey is DJVMPAKFBNLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-24-21(25-8-4-2-3-5-9-25)18(13-22-24)20(26)23-19-12-15-7-6-14-10-16(15)17(19)11-14/h7,13-14,16-17,19H,2-6,8-12H2,1H3,(H,23,26).
What are the key properties of 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide?
5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-methyl-N-(6-tricyclo[5.2.1.04,8]dec-3-enyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118242492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).