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

C27H31ClN6O2 — CID 53003719

IUPAC4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(CN3C(=O)CCn4nc(-c5ccc(Cl)cc5)cc43)cc2)CC1
InChIInChI=1S/C27H31ClN6O2/c1-31-14-16-32(17-15-31)13-11-29-27(36)22-4-2-20(3-5-22)19-33-25-18-24(21-6-8-23(28)9-7-21)30-34(25)12-10-26(33)35/h2-9,18H,10-17,19H2,1H3,(H,29,36)
InChIKeyGZOQTGYEDICTNL-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.12
Rot. Bonds7

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

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 53003719) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID53003719
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(CN3C(=O)CCn4nc(-c5ccc(Cl)cc5)cc43)cc2)CC1
InChIInChI=1S/C27H31ClN6O2/c1-31-14-16-32(17-15-31)13-11-29-27(36)22-4-2-20(3-5-22)19-33-25-18-24(21-6-8-23(28)9-7-21)30-34(25)12-10-26(33)35/h2-9,18H,10-17,19H2,1H3,(H,29,36)
InChIKeyGZOQTGYEDICTNL-UHFFFAOYSA-N
XLogP3.12
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 53049943
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
CID 53003716
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53049963
2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
N-[(2-chlorophenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920134
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 53023144
N-[2-(furan-2-yl)ethyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920161
N-cyclopentyl-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53049892
N-[(3-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920142
N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53003703

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 53003719) is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(CCNC(=O)c2ccc(CN3C(=O)CCn4nc(-c5ccc(Cl)cc5)cc43)cc2)CC1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is GZOQTGYEDICTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-31-14-16-32(17-15-31)13-11-29-27(36)22-4-2-20(3-5-22)19-33-25-18-24(21-6-8-23(28)9-7-21)30-34(25)12-10-26(33)35/h2-9,18H,10-17,19H2,1H3,(H,29,36).
What are the key properties of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 507.04 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 53003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).