1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea

C22H24ClN5O2 — CID 90490576

IUPAC1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c23-16-6-5-7-17(14-16)25-22(30)24-15-20-18-8-1-2-9-19(18)21(29)28(26-20)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,15H2,(H2,24,25,30)
InChIKeyJOZJOPJJBVRBQP-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea

1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea (PubChem CID 90490576) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
PubChem CID90490576
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
SMILESO=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c23-16-6-5-7-17(14-16)25-22(30)24-15-20-18-8-1-2-9-19(18)21(29)28(26-20)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,15H2,(H2,24,25,30)
InChIKeyJOZJOPJJBVRBQP-UHFFFAOYSA-N
XLogP3.47
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490433
1-cyclohexyl-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490574
3-chloro-2,2-dimethyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]propanamide
CID 90490436
2-(1,3-dioxoisoindol-2-yl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490539
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 90490571
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1H-indole-2-carboxamide
CID 90490374
5-oxo-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]pyrrolidine-2-carboxamide
CID 90490368
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
3-(2-chlorophenyl)-5-methyl-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-1,2-oxazole-4-carboxamide
CID 90490516
4-(dimethylsulfamoyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]benzamide
CID 90490510

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea (CID 90490576) is 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea is O=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is JOZJOPJJBVRBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-16-6-5-7-17(14-16)25-22(30)24-15-20-18-8-1-2-9-19(18)21(29)28(26-20)13-12-27-10-3-4-11-27/h1-2,5-9,14H,3-4,10-13,15H2,(H2,24,25,30).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea?
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 425.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 90490576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).