1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea

C19H15ClN4O2 — CID 121048770

IUPAC1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
SMILESC#CCn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN4O2/c1-2-11-24-18(25)14-8-4-3-7-13(14)17(23-24)12-21-19(26)22-16-10-6-5-9-15(16)20/h1,3-10H,11-12H2,(H2,21,22,26)
InChIKeyNOILXILECIQPRQ-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea

1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea (PubChem CID 121048770) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
PubChem CID121048770
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
SMILESC#CCn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN4O2/c1-2-11-24-18(25)14-8-4-3-7-13(14)17(23-24)12-21-19(26)22-16-10-6-5-9-15(16)20/h1,3-10H,11-12H2,(H2,21,22,26)
InChIKeyNOILXILECIQPRQ-UHFFFAOYSA-N
XLogP3.00
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
CID 121048955
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
1-(3-chlorophenyl)-3-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]urea
CID 90490576

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea (CID 121048770) is 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea is C#CCn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The InChIKey is NOILXILECIQPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-2-11-24-18(25)14-8-4-3-7-13(14)17(23-24)12-21-19(26)22-16-10-6-5-9-15(16)20/h1,3-10H,11-12H2,(H2,21,22,26).
What are the key properties of 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea has a molecular weight of 366.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea is sourced from PubChem (CID 121048770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).