N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142432038) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	142432038
Molecular Formula	C23H28FN5O2
Molecular Weight	425.51 g/mol
Exact Mass	425.22
IUPAC Name	N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	CCCCNC(=O)c1cnn2ccc(N3CCCC3C3=CC(F)=CC(CC)C3=O)nc12
InChI	InChI=1S/C23H28FN5O2/c1-3-5-9-25-23(31)18-14-26-29-11-8-20(27-22(18)29)28-10-6-7-19(28)17-13-16(24)12-15(4-2)21(17)30/h8,11-15,19H,3-7,9-10H2,1-2H3,(H,25,31)
InChIKey	SWSKRTRTZVJBLR-UHFFFAOYSA-N
XLogP	3.62
TPSA	79.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142432038) is N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCNC(=O)c1cnn2ccc(N3CCCC3C3=CC(F)=CC(CC)C3=O)nc12.

What is the InChIKey of N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SWSKRTRTZVJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-3-5-9-25-23(31)18-14-26-29-11-8-20(27-22(18)29)28-10-6-7-19(28)17-13-16(24)12-15(4-2)21(17)30/h8,11-15,19H,3-7,9-10H2,1-2H3,(H,25,31).

What are the key properties of N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-[2-(5-ethyl-3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142432038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).