N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide

C22H20N4O2S — CID 44590560

IUPACN-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
SMILESCCCCNC(=O)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H20N4O2S/c1-2-3-10-24-22(28)16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-26(18)21)20(27)19-8-5-12-29-19/h4-9,11-14H,2-3,10H2,1H3,(H,24,28)
InChIKeyFOMQSLPHWPMZRI-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.22
Rot. Bonds7

About N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide

N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide (PubChem CID 44590560) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
PubChem CID44590560
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
SMILESCCCCNC(=O)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H20N4O2S/c1-2-3-10-24-22(28)16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-26(18)21)20(27)19-8-5-12-29-19/h4-9,11-14H,2-3,10H2,1H3,(H,24,28)
InChIKeyFOMQSLPHWPMZRI-UHFFFAOYSA-N
XLogP4.22
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide?
The IUPAC name of N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide (CID 44590560) is N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide is CCCCNC(=O)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide?
The InChIKey is FOMQSLPHWPMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-3-10-24-22(28)16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-26(18)21)20(27)19-8-5-12-29-19/h4-9,11-14H,2-3,10H2,1H3,(H,24,28).
What are the key properties of N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide?
N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 44590560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).