N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide

C12H13N3O3 — CID 83031398

IUPACN-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC[C@@H](O)CNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H13N3O3/c1-7(16)6-13-12(18)10-8-4-2-3-5-9(8)11(17)15-14-10/h2-5,7,16H,6H2,1H3,(H,13,18)(H,15,17)/t7-/m1/s1
InChIKeyJCZJUZMWPYAJDP-SSDOTTSWSA-N
MW247.25 g/mol
LogP0.03
Rot. Bonds3

About N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 83031398) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID83031398
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC[C@@H](O)CNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H13N3O3/c1-7(16)6-13-12(18)10-8-4-2-3-5-9(8)11(17)15-14-10/h2-5,7,16H,6H2,1H3,(H,13,18)(H,15,17)/t7-/m1/s1
InChIKeyJCZJUZMWPYAJDP-SSDOTTSWSA-N
XLogP0.03
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 111480109
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
CID 9406737
3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]-2-phenylpropanoic acid
CID 138041211
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-(3-hydroxy-4-methoxybutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 103877423
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 83031398) is N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide is C[C@@H](O)CNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is JCZJUZMWPYAJDP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(16)6-13-12(18)10-8-4-2-3-5-9(8)11(17)15-14-10/h2-5,7,16H,6H2,1H3,(H,13,18)(H,15,17)/t7-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 247.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 83031398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).