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

C20H19N5O2 — CID 91899690

IUPAC5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2cc(Cc3c(N)[nH][nH]c3=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N5O2/c1-27-16-9-7-13(8-10-16)18-12-15(11-17-19(21)22-23-20(17)26)25(24-18)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H4,21,22,23,26)
InChIKeyZHQXFKASKCZXCN-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.74
Rot. Bonds5

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

5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 91899690) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID91899690
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2cc(Cc3c(N)[nH][nH]c3=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N5O2/c1-27-16-9-7-13(8-10-16)18-12-15(11-17-19(21)22-23-20(17)26)25(24-18)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H4,21,22,23,26)
InChIKeyZHQXFKASKCZXCN-UHFFFAOYSA-N
XLogP2.74
TPSA101.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one (CID 91899690) is 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one is COc1ccc(-c2cc(Cc3c(N)[nH][nH]c3=O)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is ZHQXFKASKCZXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-27-16-9-7-13(8-10-16)18-12-15(11-17-19(21)22-23-20(17)26)25(24-18)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H4,21,22,23,26).
What are the key properties of 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one?
5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 361.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91899690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).