5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

C12H15N3O2 — CID 71601099

IUPAC5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(N(C)Cc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C12H15N3O2/c1-15(8-9-6-12(16)14-13-9)10-4-3-5-11(7-10)17-2/h3-7H,8H2,1-2H3,(H2,13,14,16)
InChIKeyIZFJTTXEPVDPPH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.35
Rot. Bonds4

About 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601099) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601099
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(N(C)Cc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C12H15N3O2/c1-15(8-9-6-12(16)14-13-9)10-4-3-5-11(7-10)17-2/h3-7H,8H2,1-2H3,(H2,13,14,16)
InChIKeyIZFJTTXEPVDPPH-UHFFFAOYSA-N
XLogP1.35
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601099) is 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is COc1cccc(N(C)Cc2cc(=O)[nH][nH]2)c1.
What is the InChIKey of 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is IZFJTTXEPVDPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-15(8-9-6-12(16)14-13-9)10-4-3-5-11(7-10)17-2/h3-7H,8H2,1-2H3,(H2,13,14,16).
What are the key properties of 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).