N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

C18H23N3O2 — CID 5308627

IUPACN-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1
InChIInChI=1S/C18H23N3O2/c1-23-16-9-7-14(8-10-16)11-19-18(22)13-21-12-15-5-3-2-4-6-17(15)20-21/h7-10,12H,2-6,11,13H2,1H3,(H,19,22)
InChIKeyZKYLEBUPOQAVNH-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.48
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (PubChem CID 5308627) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
PubChem CID5308627
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1
InChIInChI=1S/C18H23N3O2/c1-23-16-9-7-14(8-10-16)11-19-18(22)13-21-12-15-5-3-2-4-6-17(15)20-21/h7-10,12H,2-6,11,13H2,1H3,(H,19,22)
InChIKeyZKYLEBUPOQAVNH-UHFFFAOYSA-N
XLogP2.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (CID 5308627) is N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is COc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The InChIKey is ZKYLEBUPOQAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-16-9-7-14(8-10-16)11-19-18(22)13-21-12-15-5-3-2-4-6-17(15)20-21/h7-10,12H,2-6,11,13H2,1H3,(H,19,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide has a molecular weight of 313.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is sourced from PubChem (CID 5308627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).