1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide

C21H28N6O3 — CID 46282449

IUPAC1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide
SMILESCn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H28N6O3/c1-24-9-2-4-17(24)16-14-18-26(10-3-11-27(18)23-16)20(29)6-5-19(28)25-12-7-15(8-13-25)21(22)30/h2,4,9,14-15H,3,5-8,10-13H2,1H3,(H2,22,30)
InChIKeyITXAQOYGSLNCNR-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.13
Rot. Bonds5

About 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide

1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide (PubChem CID 46282449) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide
PubChem CID46282449
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide
SMILESCn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H28N6O3/c1-24-9-2-4-17(24)16-14-18-26(10-3-11-27(18)23-16)20(29)6-5-19(28)25-12-7-15(8-13-25)21(22)30/h2,4,9,14-15H,3,5-8,10-13H2,1H3,(H2,22,30)
InChIKeyITXAQOYGSLNCNR-UHFFFAOYSA-N
XLogP1.13
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide (CID 46282449) is 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide is Cn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide?
The InChIKey is ITXAQOYGSLNCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-24-9-2-4-17(24)16-14-18-26(10-3-11-27(18)23-16)20(29)6-5-19(28)25-12-7-15(8-13-25)21(22)30/h2,4,9,14-15H,3,5-8,10-13H2,1H3,(H2,22,30).
What are the key properties of 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide?
1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobutanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46282449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).