N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide

C23H31N5O2 — CID 46349558

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
SMILESCn1cccc1-c1cc2n(n1)CCC(=O)N2CCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H31N5O2/c1-26-14-5-9-20(26)19-17-22-27(23(30)12-16-28(22)25-19)15-6-10-21(29)24-13-11-18-7-3-2-4-8-18/h5,7,9,14,17H,2-4,6,8,10-13,15-16H2,1H3,(H,24,29)
InChIKeyNCSWHYLMJDCXDN-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide (PubChem CID 46349558) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
PubChem CID46349558
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
SMILESCn1cccc1-c1cc2n(n1)CCC(=O)N2CCCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H31N5O2/c1-26-14-5-9-20(26)19-17-22-27(23(30)12-16-28(22)25-19)15-6-10-21(29)24-13-11-18-7-3-2-4-8-18/h5,7,9,14,17H,2-4,6,8,10-13,15-16H2,1H3,(H,24,29)
InChIKeyNCSWHYLMJDCXDN-UHFFFAOYSA-N
XLogP3.41
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
CID 46349553
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methylphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53050966
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(1-methylpyrrol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 46349526
N-(3-methylbutyl)-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 20928939
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522632
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-(1-methylpyrrol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20965943
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 4277806
2-(1-methylpyrrol-2-yl)-N-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxamide
CID 46282371
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide (CID 46349558) is N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide is Cn1cccc1-c1cc2n(n1)CCC(=O)N2CCCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
The InChIKey is NCSWHYLMJDCXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-26-14-5-9-20(26)19-17-22-27(23(30)12-16-28(22)25-19)15-6-10-21(29)24-13-11-18-7-3-2-4-8-18/h5,7,9,14,17H,2-4,6,8,10-13,15-16H2,1H3,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide has a molecular weight of 409.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide is sourced from PubChem (CID 46349558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).