N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

C17H20ClN3O — CID 20892444

IUPACN-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCCC2
InChIInChI=1S/C17H20ClN3O/c1-12-14(18)7-5-9-15(12)19-17(22)11-21-10-13-6-3-2-4-8-16(13)20-21/h5,7,9-10H,2-4,6,8,11H2,1H3,(H,19,22)
InChIKeyVYQCNDJNEZOUDB-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.75
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (PubChem CID 20892444) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
PubChem CID20892444
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCCC2
InChIInChI=1S/C17H20ClN3O/c1-12-14(18)7-5-9-15(12)19-17(22)11-21-10-13-6-3-2-4-8-16(13)20-21/h5,7,9-10H,2-4,6,8,11H2,1H3,(H,19,22)
InChIKeyVYQCNDJNEZOUDB-UHFFFAOYSA-N
XLogP3.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide (CID 20892444) is N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is Cc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCCC2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
The InChIKey is VYQCNDJNEZOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12-14(18)7-5-9-15(12)19-17(22)11-21-10-13-6-3-2-4-8-16(13)20-21/h5,7,9-10H,2-4,6,8,11H2,1H3,(H,19,22).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide has a molecular weight of 317.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide is sourced from PubChem (CID 20892444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).