3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide

C22H20N4O2S — CID 11281152

IUPAC3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H20N4O2S/c1-14(2)11-20(27)25-16-6-3-5-15(12-16)18-8-9-23-22-17(13-24-26(18)22)21(28)19-7-4-10-29-19/h3-10,12-14H,11H2,1-2H3,(H,25,27)
InChIKeyORKKQJZKIDMWTI-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.67
Rot. Bonds6

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

3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (PubChem CID 11281152) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
PubChem CID11281152
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H20N4O2S/c1-14(2)11-20(27)25-16-6-3-5-15(12-16)18-8-9-23-22-17(13-24-26(18)22)21(28)19-7-4-10-29-19/h3-10,12-14H,11H2,1-2H3,(H,25,27)
InChIKeyORKKQJZKIDMWTI-UHFFFAOYSA-N
XLogP4.67
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (CID 11281152) is 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is CC(C)CC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The InChIKey is ORKKQJZKIDMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14(2)11-20(27)25-16-6-3-5-15(12-16)18-8-9-23-22-17(13-24-26(18)22)21(28)19-7-4-10-29-19/h3-10,12-14H,11H2,1-2H3,(H,25,27).
What are the key properties of 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide has a molecular weight of 404.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is sourced from PubChem (CID 11281152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).