N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide

C23H29N5O2 — CID 46282527

IUPACN-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
SMILESCCCCNC(=O)CCC(=O)N1CCCn2nc(-c3cn(C)c4ccccc34)cc21
InChIInChI=1S/C23H29N5O2/c1-3-4-12-24-21(29)10-11-23(30)27-13-7-14-28-22(27)15-19(25-28)18-16-26(2)20-9-6-5-8-17(18)20/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,24,29)
InChIKeyYTYWPVWRFOMCOX-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.47
Rot. Bonds7

About N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide

N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide (PubChem CID 46282527) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
PubChem CID46282527
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
SMILESCCCCNC(=O)CCC(=O)N1CCCn2nc(-c3cn(C)c4ccccc34)cc21
InChIInChI=1S/C23H29N5O2/c1-3-4-12-24-21(29)10-11-23(30)27-13-7-14-28-22(27)15-19(25-28)18-16-26(2)20-9-6-5-8-17(18)20/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,24,29)
InChIKeyYTYWPVWRFOMCOX-UHFFFAOYSA-N
XLogP3.47
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The IUPAC name of N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide (CID 46282527) is N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide.
What is the SMILES notation for N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The canonical SMILES for N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide is CCCCNC(=O)CCC(=O)N1CCCn2nc(-c3cn(C)c4ccccc34)cc21.
What is the InChIKey of N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The InChIKey is YTYWPVWRFOMCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-4-12-24-21(29)10-11-23(30)27-13-7-14-28-22(27)15-19(25-28)18-16-26(2)20-9-6-5-8-17(18)20/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,24,29).
What are the key properties of N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide has a molecular weight of 407.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(1-methylindol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 46282527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).