N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C18H21N3O3 — CID 5307669

IUPACN-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1
InChIInChI=1S/C18H21N3O3/c1-11(2)6-7-19-16(22)10-21-17-13-8-12(3)4-5-15(13)24-18(23)14(17)9-20-21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,22)
InChIKeyBAXMJJHKUPPKHK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.61
Rot. Bonds5

About N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 5307669) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID5307669
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1
InChIInChI=1S/C18H21N3O3/c1-11(2)6-7-19-16(22)10-21-17-13-8-12(3)4-5-15(13)24-18(23)14(17)9-20-21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,22)
InChIKeyBAXMJJHKUPPKHK-UHFFFAOYSA-N
XLogP2.61
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 5309260
ST51001558
CID 342056
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5309822
1-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 16009565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20855484
N-naphthalen-2-yl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 89031601
N-(3,4-dichlorophenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1-yl)acetamide
CID 89031602
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657470
N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657507
N-(4-fluorophenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 3473530
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 5307669) is N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is Cc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1.
What is the InChIKey of N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is BAXMJJHKUPPKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11(2)6-7-19-16(22)10-21-17-13-8-12(3)4-5-15(13)24-18(23)14(17)9-20-21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,22).
What are the key properties of N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 327.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 5307669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).