2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one

C26H31N3O3 — CID 171804335

IUPAC2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one
SMILESCCCCN(CCCn1nc2c(c1C)c(=O)oc1ccccc12)Cc1ccc(OC)cc1
InChIInChI=1S/C26H31N3O3/c1-4-5-15-28(18-20-11-13-21(31-3)14-12-20)16-8-17-29-19(2)24-25(27-29)22-9-6-7-10-23(22)32-26(24)30/h6-7,9-14H,4-5,8,15-18H2,1-3H3
InChIKeyFJFOYAWFYJYANU-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.15
Rot. Bonds10

About 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one

2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one (PubChem CID 171804335) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one
PubChem CID171804335
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one
SMILESCCCCN(CCCn1nc2c(c1C)c(=O)oc1ccccc12)Cc1ccc(OC)cc1
InChIInChI=1S/C26H31N3O3/c1-4-5-15-28(18-20-11-13-21(31-3)14-12-20)16-8-17-29-19(2)24-25(27-29)22-9-6-7-10-23(22)32-26(24)30/h6-7,9-14H,4-5,8,15-18H2,1-3H3
InChIKeyFJFOYAWFYJYANU-UHFFFAOYSA-N
XLogP5.15
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one (CID 171804335) is 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one is CCCCN(CCCn1nc2c(c1C)c(=O)oc1ccccc12)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one?
The InChIKey is FJFOYAWFYJYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-5-15-28(18-20-11-13-21(31-3)14-12-20)16-8-17-29-19(2)24-25(27-29)22-9-6-7-10-23(22)32-26(24)30/h6-7,9-14H,4-5,8,15-18H2,1-3H3.
What are the key properties of 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one?
2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one has a molecular weight of 433.55 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 171804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).