3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide

C18H17N5O3 — CID 121049002

IUPAC3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
SMILESC#CCn1nc(CNC(=O)c2cn(C)nc2OC)c2ccccc2c1=O
InChIInChI=1S/C18H17N5O3/c1-4-9-23-18(25)13-8-6-5-7-12(13)15(20-23)10-19-16(24)14-11-22(2)21-17(14)26-3/h1,5-8,11H,9-10H2,2-3H3,(H,19,24)
InChIKeyQOEDYXNQRHRQRI-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.70
Rot. Bonds5

About 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide (PubChem CID 121049002) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
PubChem CID121049002
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
SMILESC#CCn1nc(CNC(=O)c2cn(C)nc2OC)c2ccccc2c1=O
InChIInChI=1S/C18H17N5O3/c1-4-9-23-18(25)13-8-6-5-7-12(13)15(20-23)10-19-16(24)14-11-22(2)21-17(14)26-3/h1,5-8,11H,9-10H2,2-3H3,(H,19,24)
InChIKeyQOEDYXNQRHRQRI-UHFFFAOYSA-N
XLogP0.70
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 71779551
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
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-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide (CID 121049002) is 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide is C#CCn1nc(CNC(=O)c2cn(C)nc2OC)c2ccccc2c1=O.
What is the InChIKey of 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is QOEDYXNQRHRQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-4-9-23-18(25)13-8-6-5-7-12(13)15(20-23)10-19-16(24)14-11-22(2)21-17(14)26-3/h1,5-8,11H,9-10H2,2-3H3,(H,19,24).
What are the key properties of 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121049002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).