N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

C20H33N5O2 — CID 20928962

IUPACN-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CCCCCC1
InChIInChI=1S/C20H33N5O2/c1-17-16-19-24(20(27)9-15-25(19)22-17)14-6-8-18(26)21-10-7-13-23-11-4-2-3-5-12-23/h16H,2-15H2,1H3,(H,21,26)
InChIKeyVXKRWWDMEGJBSO-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.09
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (PubChem CID 20928962) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
PubChem CID20928962
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CCCCCC1
InChIInChI=1S/C20H33N5O2/c1-17-16-19-24(20(27)9-15-25(19)22-17)14-6-8-18(26)21-10-7-13-23-11-4-2-3-5-12-23/h16H,2-15H2,1H3,(H,21,26)
InChIKeyVXKRWWDMEGJBSO-UHFFFAOYSA-N
XLogP2.09
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.09
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-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (CID 20928962) is N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The InChIKey is VXKRWWDMEGJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-17-16-19-24(20(27)9-15-25(19)22-17)14-6-8-18(26)21-10-7-13-23-11-4-2-3-5-12-23/h16H,2-15H2,1H3,(H,21,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide has a molecular weight of 375.52 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is sourced from PubChem (CID 20928962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).