N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide

C17H23N5O — CID 138024156

IUPACN-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide
SMILESCn1nccc1C(NC(=O)CC1CC=CCC1)c1ccnn1C
InChIInChI=1S/C17H23N5O/c1-21-14(8-10-18-21)17(15-9-11-19-22(15)2)20-16(23)12-13-6-4-3-5-7-13/h3-4,8-11,13,17H,5-7,12H2,1-2H3,(H,20,23)
InChIKeySJXFGOGOSOGQKO-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.11
Rot. Bonds5

About N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide

N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide (PubChem CID 138024156) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide.

Molecular Properties

Compound NameN-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide
PubChem CID138024156
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide
SMILESCn1nccc1C(NC(=O)CC1CC=CCC1)c1ccnn1C
InChIInChI=1S/C17H23N5O/c1-21-14(8-10-18-21)17(15-9-11-19-22(15)2)20-16(23)12-13-6-4-3-5-7-13/h3-4,8-11,13,17H,5-7,12H2,1-2H3,(H,20,23)
InChIKeySJXFGOGOSOGQKO-UHFFFAOYSA-N
XLogP2.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide?
The IUPAC name of N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide (CID 138024156) is N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide.
What is the SMILES notation for N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide?
The canonical SMILES for N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide is Cn1nccc1C(NC(=O)CC1CC=CCC1)c1ccnn1C.
What is the InChIKey of N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide?
The InChIKey is SJXFGOGOSOGQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-14(8-10-18-21)17(15-9-11-19-22(15)2)20-16(23)12-13-6-4-3-5-7-13/h3-4,8-11,13,17H,5-7,12H2,1-2H3,(H,20,23).
What are the key properties of N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide?
N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide has a molecular weight of 313.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-methylpyrazol-3-yl)methyl]-2-cyclohex-3-en-1-ylacetamide is sourced from PubChem (CID 138024156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).