4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one

C20H25N3O2 — CID 9265888

IUPAC4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1cc(C)n(CCCNCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C20H25N3O2/c1-13-6-7-18-17(11-19(24)25-20(18)16(13)4)12-21-8-5-9-23-15(3)10-14(2)22-23/h6-7,10-11,21H,5,8-9,12H2,1-4H3
InChIKeyNUAUERTTZBUQBL-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.40
Rot. Bonds6

About 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one

4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9265888) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
PubChem CID9265888
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1cc(C)n(CCCNCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C20H25N3O2/c1-13-6-7-18-17(11-19(24)25-20(18)16(13)4)12-21-8-5-9-23-15(3)10-14(2)22-23/h6-7,10-11,21H,5,8-9,12H2,1-4H3
InChIKeyNUAUERTTZBUQBL-UHFFFAOYSA-N
XLogP3.40
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-6,7-dimethylchromen-2-one
CID 9265890
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid
CID 114536261
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115574536
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
CID 115602928
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
3-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]propan-1-amine
CID 114536437

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one (CID 9265888) is 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one is Cc1cc(C)n(CCCNCc2cc(=O)oc3c(C)c(C)ccc23)n1.
What is the InChIKey of 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is NUAUERTTZBUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-6-7-18-17(11-19(24)25-20(18)16(13)4)12-21-8-5-9-23-15(3)10-14(2)22-23/h6-7,10-11,21H,5,8-9,12H2,1-4H3.
What are the key properties of 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one?
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 339.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9265888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).