5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

About 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 89384257) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name	5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID	89384257
Molecular Formula	C30H34ClFN4O2
Molecular Weight	537.08 g/mol
Exact Mass	536.24
IUPAC Name	5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILES	CC1(C(=O)NC2CCCCCC2)Cn2nc(-c3ccc(CCF)cc3)cc2C(=O)N1c1ccc(CCl)cc1
InChI	InChI=1S/C30H34ClFN4O2/c1-30(29(38)33-24-6-4-2-3-5-7-24)20-35-27(28(37)36(30)25-14-10-22(19-31)11-15-25)18-26(34-35)23-12-8-21(9-13-23)16-17-32/h8-15,18,24H,2-7,16-17,19-20H2,1H3,(H,33,38)
InChIKey	DXRBNSYAYHWWJH-UHFFFAOYSA-N
XLogP	6.06
TPSA	67.23 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 89384257) is 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is CC1(C(=O)NC2CCCCCC2)Cn2nc(-c3ccc(CCF)cc3)cc2C(=O)N1c1ccc(CCl)cc1.

What is the InChIKey of 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is DXRBNSYAYHWWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-30(29(38)33-24-6-4-2-3-5-7-24)20-35-27(28(37)36(30)25-14-10-22(19-31)11-15-25)18-26(34-35)23-12-8-21(9-13-23)16-17-32/h8-15,18,24H,2-7,16-17,19-20H2,1H3,(H,33,38).

What are the key properties of 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 537.08 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(chloromethyl)phenyl]-N-cycloheptyl-2-[4-(2-fluoroethyl)phenyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 89384257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).