1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

C14H19N3O2 — CID 11369002

IUPAC1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2cc(OC)ccc2N)=N1
InChIInChI=1S/C14H19N3O2/c1-3-4-14(18)17-8-7-13(16-17)11-9-10(19-2)5-6-12(11)15/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyRAYVXCQHZBABCV-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds4

About 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 11369002) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID11369002
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2cc(OC)ccc2N)=N1
InChIInChI=1S/C14H19N3O2/c1-3-4-14(18)17-8-7-13(16-17)11-9-10(19-2)5-6-12(11)15/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyRAYVXCQHZBABCV-UHFFFAOYSA-N
XLogP2.01
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (CID 11369002) is 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is CCCC(=O)N1CCC(c2cc(OC)ccc2N)=N1.
What is the InChIKey of 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is RAYVXCQHZBABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-4-14(18)17-8-7-13(16-17)11-9-10(19-2)5-6-12(11)15/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 11369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).