N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide

C22H28N4O3 — CID 46395124

IUPACN-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide
SMILESCCCCOc1ccc(CNC(=O)Cn2ccc3c(C)nn(CC)c3c2=O)cc1
InChIInChI=1S/C22H28N4O3/c1-4-6-13-29-18-9-7-17(8-10-18)14-23-20(27)15-25-12-11-19-16(3)24-26(5-2)21(19)22(25)28/h7-12H,4-6,13-15H2,1-3H3,(H,23,27)
InChIKeyVWVVIQMISUVIBA-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds9

About N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide

N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide (PubChem CID 46395124) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide
PubChem CID46395124
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide
SMILESCCCCOc1ccc(CNC(=O)Cn2ccc3c(C)nn(CC)c3c2=O)cc1
InChIInChI=1S/C22H28N4O3/c1-4-6-13-29-18-9-7-17(8-10-18)14-23-20(27)15-25-12-11-19-16(3)24-26(5-2)21(19)22(25)28/h7-12H,4-6,13-15H2,1-3H3,(H,23,27)
InChIKeyVWVVIQMISUVIBA-UHFFFAOYSA-N
XLogP3.02
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-(2-methoxyethyl)acetamide
CID 46395102
2-(1,3-dimethyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 46395148
2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 46395088
N-butan-2-yl-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide
CID 46395084
2-(3-methylindazol-1-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 4546851
2-(1,3-dimethyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 46395179
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509155
2-(diethylamino)-N-[(4-octoxyphenyl)methyl]acetamide;hydrochloride
CID 3026080
2-(6-methylindazol-1-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 22509892
N-hexyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445219
N-[(4-methoxyphenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-7-oxopyrrolo[2,3-c]pyridin-6-yl]acetamide
CID 52906439
N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000141

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide (CID 46395124) is N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide is CCCCOc1ccc(CNC(=O)Cn2ccc3c(C)nn(CC)c3c2=O)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide?
The InChIKey is VWVVIQMISUVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-6-13-29-18-9-7-17(8-10-18)14-23-20(27)15-25-12-11-19-16(3)24-26(5-2)21(19)22(25)28/h7-12H,4-6,13-15H2,1-3H3,(H,23,27).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide?
N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)acetamide is sourced from PubChem (CID 46395124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).