1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

C23H20ClN5O3 — CID 121049745

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20ClN5O3/c1-32-21-9-8-16(24)11-19(21)27-23(31)26-13-20-17-6-2-3-7-18(17)22(30)29(28-20)14-15-5-4-10-25-12-15/h2-12H,13-14H2,1H3,(H2,26,27,31)
InChIKeyNNBQPGJWNCPFAH-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.82
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049745) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049745
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20ClN5O3/c1-32-21-9-8-16(24)11-19(21)27-23(31)26-13-20-17-6-2-3-7-18(17)22(30)29(28-20)14-15-5-4-10-25-12-15/h2-12H,13-14H2,1H3,(H2,26,27,31)
InChIKeyNNBQPGJWNCPFAH-UHFFFAOYSA-N
XLogP3.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea with MolForge

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049745) is 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is COc1ccc(Cl)cc1NC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is NNBQPGJWNCPFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-32-21-9-8-16(24)11-19(21)27-23(31)26-13-20-17-6-2-3-7-18(17)22(30)29(28-20)14-15-5-4-10-25-12-15/h2-12H,13-14H2,1H3,(H2,26,27,31).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 449.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).