5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one

C14H19N3O — CID 20689544

IUPAC5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1c(C)c(C)c(-c2c(N)[nH][nH]c2=O)c(C)c1C
InChIInChI=1S/C14H19N3O/c1-6-7(2)9(4)11(10(5)8(6)3)12-13(15)16-17-14(12)18/h1-5H3,(H4,15,16,17,18)
InChIKeyBNSGHEHLYDCIBV-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.49
Rot. Bonds1

About 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one

5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 20689544) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID20689544
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1c(C)c(C)c(-c2c(N)[nH][nH]c2=O)c(C)c1C
InChIInChI=1S/C14H19N3O/c1-6-7(2)9(4)11(10(5)8(6)3)12-13(15)16-17-14(12)18/h1-5H3,(H4,15,16,17,18)
InChIKeyBNSGHEHLYDCIBV-UHFFFAOYSA-N
XLogP2.49
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one (CID 20689544) is 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one is Cc1c(C)c(C)c(-c2c(N)[nH][nH]c2=O)c(C)c1C.
What is the InChIKey of 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is BNSGHEHLYDCIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-6-7(2)9(4)11(10(5)8(6)3)12-13(15)16-17-14(12)18/h1-5H3,(H4,15,16,17,18).
What are the key properties of 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one?
5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 245.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,3,4,5,6-pentamethylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 20689544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).