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

C20H29N5O2 — CID 46282470

IUPACN-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
SMILESCC(C)CCNC(=O)CCC(=O)N1CCCn2nc(-c3cccn3C)cc21
InChIInChI=1S/C20H29N5O2/c1-15(2)9-10-21-18(26)7-8-20(27)24-12-5-13-25-19(24)14-16(22-25)17-6-4-11-23(17)3/h4,6,11,14-15H,5,7-10,12-13H2,1-3H3,(H,21,26)
InChIKeyXNJSOFRSAIPHTH-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.57
Rot. Bonds7

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

N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide (PubChem CID 46282470) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
PubChem CID46282470
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide
SMILESCC(C)CCNC(=O)CCC(=O)N1CCCn2nc(-c3cccn3C)cc21
InChIInChI=1S/C20H29N5O2/c1-15(2)9-10-21-18(26)7-8-20(27)24-12-5-13-25-19(24)14-16(22-25)17-6-4-11-23(17)3/h4,6,11,14-15H,5,7-10,12-13H2,1-3H3,(H,21,26)
InChIKeyXNJSOFRSAIPHTH-UHFFFAOYSA-N
XLogP2.57
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The IUPAC name of N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide (CID 46282470) is N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide is CC(C)CCNC(=O)CCC(=O)N1CCCn2nc(-c3cccn3C)cc21.
What is the InChIKey of N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
The InChIKey is XNJSOFRSAIPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15(2)9-10-21-18(26)7-8-20(27)24-12-5-13-25-19(24)14-16(22-25)17-6-4-11-23(17)3/h4,6,11,14-15H,5,7-10,12-13H2,1-3H3,(H,21,26).
What are the key properties of N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide?
N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide has a molecular weight of 371.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 46282470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).