N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide

C22H27N3O — CID 177025916

IUPACN-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide
SMILESO=C(Cc1ccn(C2CCCCCC2)n1)Nc1ccccccccc1
InChIInChI=1S/C22H27N3O/c26-22(23-19-12-8-4-2-1-3-5-9-13-19)18-20-16-17-25(24-20)21-14-10-6-7-11-15-21/h1-5,8-9,12-13,16-17,21H,6-7,10-11,14-15,18H2,(H,23,26)/b2-1-,3-1-,4-2-,5-3+,8-4+,9-5+,12-8+,13-9-,19-12+,19-13+
InChIKeyNWPDMJUGZZROAP-HTRNIHIXSA-N
MW349.48 g/mol
LogP5.08
Rot. Bonds4

About N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide

N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide (PubChem CID 177025916) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide
PubChem CID177025916
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide
SMILESO=C(Cc1ccn(C2CCCCCC2)n1)Nc1ccccccccc1
InChIInChI=1S/C22H27N3O/c26-22(23-19-12-8-4-2-1-3-5-9-13-19)18-20-16-17-25(24-20)21-14-10-6-7-11-15-21/h1-5,8-9,12-13,16-17,21H,6-7,10-11,14-15,18H2,(H,23,26)/b2-1-,3-1-,4-2-,5-3+,8-4+,9-5+,12-8+,13-9-,19-12+,19-13+
InChIKeyNWPDMJUGZZROAP-HTRNIHIXSA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide?
The IUPAC name of N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide (CID 177025916) is N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide.
What is the SMILES notation for N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide?
The canonical SMILES for N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide is O=C(Cc1ccn(C2CCCCCC2)n1)Nc1ccccccccc1.
What is the InChIKey of N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide?
The InChIKey is NWPDMJUGZZROAP-HTRNIHIXSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22(23-19-12-8-4-2-1-3-5-9-13-19)18-20-16-17-25(24-20)21-14-10-6-7-11-15-21/h1-5,8-9,12-13,16-17,21H,6-7,10-11,14-15,18H2,(H,23,26)/b2-1-,3-1-,4-2-,5-3+,8-4+,9-5+,12-8+,13-9-,19-12+,19-13+.
What are the key properties of N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide?
N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide has a molecular weight of 349.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclodecapentaenyl)-2-(1-cycloheptylpyrazol-3-yl)acetamide is sourced from PubChem (CID 177025916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).