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

C23H22N4O2S — CID 44590639

IUPAC3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)cc1NC(=O)CC(C)C
InChIInChI=1S/C23H22N4O2S/c1-14(2)11-21(28)26-18-12-16(7-6-15(18)3)19-8-9-24-23-17(13-25-27(19)23)22(29)20-5-4-10-30-20/h4-10,12-14H,11H2,1-3H3,(H,26,28)
InChIKeyRKFTZLXBGOGEHI-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.98
Rot. Bonds6

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

3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (PubChem CID 44590639) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
PubChem CID44590639
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
SMILESCc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)cc1NC(=O)CC(C)C
InChIInChI=1S/C23H22N4O2S/c1-14(2)11-21(28)26-18-12-16(7-6-15(18)3)19-8-9-24-23-17(13-25-27(19)23)22(29)20-5-4-10-30-20/h4-10,12-14H,11H2,1-3H3,(H,26,28)
InChIKeyRKFTZLXBGOGEHI-UHFFFAOYSA-N
XLogP4.98
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
Lorediplon
CID 12004146
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)thiophene-2-carboxamide
CID 1402347
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
US10100058, Example 275
CID 134539929

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide (CID 44590639) is 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is Cc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)cc1NC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
The InChIKey is RKFTZLXBGOGEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14(2)11-21(28)26-18-12-16(7-6-15(18)3)19-8-9-24-23-17(13-25-27(19)23)22(29)20-5-4-10-30-20/h4-10,12-14H,11H2,1-3H3,(H,26,28).
What are the key properties of 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide?
3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide has a molecular weight of 418.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide is sourced from PubChem (CID 44590639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).