5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one

C18H17N3O5 — CID 992950

IUPAC5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-26-12-8-6-11(7-9-12)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyBRIZBOSOUSYVRZ-AWEZNQCLSA-N
MW355.35 g/mol
LogP2.49
Rot. Bonds6

About 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one

5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one (PubChem CID 992950) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
PubChem CID992950
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-26-12-8-6-11(7-9-12)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyBRIZBOSOUSYVRZ-AWEZNQCLSA-N
XLogP2.49
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
CID 4232708
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
CID 54682627
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 102501700
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
2-methoxy-5-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]furan
CID 101445862
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one (CID 992950) is 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one is COc1ccc([C@H](C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is BRIZBOSOUSYVRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-12-8-6-11(7-9-12)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one?
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 355.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 992950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).