N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide

C26H29N5O4 — CID 55434837

IUPACN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccnn2Cc2cccc(OC)c2OC)c2ccccc2c1=O
InChIInChI=1S/C26H29N5O4/c1-4-5-8-16-30-26(33)20-12-7-6-11-19(20)23(29-30)25(32)28-22-14-15-27-31(22)17-18-10-9-13-21(34-2)24(18)35-3/h6-7,9-15H,4-5,8,16-17H2,1-3H3,(H,28,32)
InChIKeyUZHUGVKLJPYKBK-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.10
Rot. Bonds10

About N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 55434837) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID55434837
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccnn2Cc2cccc(OC)c2OC)c2ccccc2c1=O
InChIInChI=1S/C26H29N5O4/c1-4-5-8-16-30-26(33)20-12-7-6-11-19(20)23(29-30)25(32)28-22-14-15-27-31(22)17-18-10-9-13-21(34-2)24(18)35-3/h6-7,9-15H,4-5,8,16-17H2,1-3H3,(H,28,32)
InChIKeyUZHUGVKLJPYKBK-UHFFFAOYSA-N
XLogP4.10
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
CID 16560074
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 51248422
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3,4,5-triethoxybenzamide
CID 55435038
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-phenoxybenzamide
CID 52523207
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(2-ethylphenoxy)acetamide
CID 51248455
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-ethoxypyridine-3-carboxamide
CID 26470200
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78820639

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 55434837) is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccnn2Cc2cccc(OC)c2OC)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is UZHUGVKLJPYKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-5-8-16-30-26(33)20-12-7-6-11-19(20)23(29-30)25(32)28-22-14-15-27-31(22)17-18-10-9-13-21(34-2)24(18)35-3/h6-7,9-15H,4-5,8,16-17H2,1-3H3,(H,28,32).
What are the key properties of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 55434837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).