3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide

C26H27N3O3 — CID 24532348

IUPAC3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(-c4ccccc4)c3C)c(=O)oc2c1
InChIInChI=1S/C26H27N3O3/c1-16-10-11-21-17(2)22(26(31)32-24(21)14-16)12-13-25(30)27-15-23-18(3)28-29(19(23)4)20-8-6-5-7-9-20/h5-11,14H,12-13,15H2,1-4H3,(H,27,30)
InChIKeyMIQNRISDOWYNIJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.46
Rot. Bonds6

About 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide

3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 24532348) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID24532348
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(-c4ccccc4)c3C)c(=O)oc2c1
InChIInChI=1S/C26H27N3O3/c1-16-10-11-21-17(2)22(26(31)32-24(21)14-16)12-13-25(30)27-15-23-18(3)28-29(19(23)4)20-8-6-5-7-9-20/h5-11,14H,12-13,15H2,1-4H3,(H,27,30)
InChIKeyMIQNRISDOWYNIJ-UHFFFAOYSA-N
XLogP4.46
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.46
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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24532850
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-(2-bromophenyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 17498930
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 134034026
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 24549586
N-[(3-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9427471
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137282586

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide (CID 24532348) is 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide is Cc1ccc2c(C)c(CCC(=O)NCc3c(C)nn(-c4ccccc4)c3C)c(=O)oc2c1.
What is the InChIKey of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is MIQNRISDOWYNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-10-11-21-17(2)22(26(31)32-24(21)14-16)12-13-25(30)27-15-23-18(3)28-29(19(23)4)20-8-6-5-7-9-20/h5-11,14H,12-13,15H2,1-4H3,(H,27,30).
What are the key properties of 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide?
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 429.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 24532348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).