7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one

C21H25N3O2 — CID 56720825

IUPAC7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one
SMILESCc1nn(C)c(C)c1CN(Cc1ccc2c(C)cc(=O)oc2c1)C1CC1
InChIInChI=1S/C21H25N3O2/c1-13-9-21(25)26-20-10-16(5-8-18(13)20)11-24(17-6-7-17)12-19-14(2)22-23(4)15(19)3/h5,8-10,17H,6-7,11-12H2,1-4H3
InChIKeyBHFUSLWSYIXYKE-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.62
Rot. Bonds5

About 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one

7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one (PubChem CID 56720825) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one
PubChem CID56720825
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one
SMILESCc1nn(C)c(C)c1CN(Cc1ccc2c(C)cc(=O)oc2c1)C1CC1
InChIInChI=1S/C21H25N3O2/c1-13-9-21(25)26-20-10-16(5-8-18(13)20)11-24(17-6-7-17)12-19-14(2)22-23(4)15(19)3/h5,8-10,17H,6-7,11-12H2,1-4H3
InChIKeyBHFUSLWSYIXYKE-UHFFFAOYSA-N
XLogP3.62
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one (CID 56720825) is 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one is Cc1nn(C)c(C)c1CN(Cc1ccc2c(C)cc(=O)oc2c1)C1CC1.
What is the InChIKey of 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one?
The InChIKey is BHFUSLWSYIXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-9-21(25)26-20-10-16(5-8-18(13)20)11-24(17-6-7-17)12-19-14(2)22-23(4)15(19)3/h5,8-10,17H,6-7,11-12H2,1-4H3.
What are the key properties of 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one?
7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one has a molecular weight of 351.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[cyclopropyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 56720825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).