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

C23H26ClN5O2 — CID 46349547

IUPACN-[2-(4-chlorophenyl)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)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O2/c1-27-13-2-4-20(27)19-16-22-28(23(31)11-15-29(22)26-19)14-3-5-21(30)25-12-10-17-6-8-18(24)9-7-17/h2,4,6-9,13,16H,3,5,10-12,14-15H2,1H3,(H,25,30)
InChIKeySKVVNVURCLXEPJ-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.42
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide (PubChem CID 46349547) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
PubChem CID46349547
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC NameN-[2-(4-chlorophenyl)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)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O2/c1-27-13-2-4-20(27)19-16-22-28(23(31)11-15-29(22)26-19)14-3-5-21(30)25-12-10-17-6-8-18(24)9-7-17/h2,4,6-9,13,16H,3,5,10-12,14-15H2,1H3,(H,25,30)
InChIKeySKVVNVURCLXEPJ-UHFFFAOYSA-N
XLogP3.42
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)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-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide (CID 46349547) is N-[2-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
The InChIKey is SKVVNVURCLXEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-27-13-2-4-20(27)19-16-22-28(23(31)11-15-29(22)26-19)14-3-5-21(30)25-12-10-17-6-8-18(24)9-7-17/h2,4,6-9,13,16H,3,5,10-12,14-15H2,1H3,(H,25,30).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide?
N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide has a molecular weight of 439.95 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[2-(1-methylpyrrol-2-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide is sourced from PubChem (CID 46349547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).