(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one

C15H15N5O4 — CID 98329085

IUPAC(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)NN=C1C
InChIInChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11-13H,1-2H3,(H,18,21)(H,19,22)/t11-,12+,13?
InChIKeyBOAHLJCNLSTQQN-FUNVUKJBSA-N
MW329.32 g/mol
LogP0.92
Rot. Bonds4

About (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one

(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 98329085) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID98329085
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)NN=C1C
InChIInChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11-13H,1-2H3,(H,18,21)(H,19,22)/t11-,12+,13?
InChIKeyBOAHLJCNLSTQQN-FUNVUKJBSA-N
XLogP0.92
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 50852856
(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464178
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 3119909
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 2875260

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one (CID 98329085) is (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one is CC1=NNC(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)NN=C1C.
What is the InChIKey of (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is BOAHLJCNLSTQQN-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11-13H,1-2H3,(H,18,21)(H,19,22)/t11-,12+,13?.
What are the key properties of (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 329.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98329085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).