4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

C22H19ClN4O3S — CID 11719453

About 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (PubChem CID 11719453) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
• PubChem CID: 11719453
• Molecular Formula: C22H19ClN4O3S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.09
• IUPAC Name: 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
• SMILES: O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)OCCCCCl
• InChI: InChI=1S/C22H19ClN4O3S/c23-9-1-2-11-30-22(29)26-16-6-3-5-15(13-16)18-8-10-24-21-17(14-25-27(18)21)20(28)19-7-4-12-31-19/h3-8,10,12-14H,1-2,9,11H2,(H,26,29)
• InChIKey: HXBMEZSIQIDKSH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The IUPAC name of 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (CID 11719453) is 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.

What is the SMILES notation for 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The canonical SMILES for 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)OCCCCCl.

What is the InChIKey of 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The InChIKey is HXBMEZSIQIDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c23-9-1-2-11-30-22(29)26-16-6-3-5-15(13-16)18-8-10-24-21-17(14-25-27(18)21)20(28)19-7-4-12-31-19/h3-8,10,12-14H,1-2,9,11H2,(H,26,29).

What are the key properties of 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate has a molecular weight of 454.94 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is sourced from PubChem (CID 11719453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).