methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate

C20H18ClN3O4 — CID 23250435

IUPACmethyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)N=N[C@H](C)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c1-13-18(11-14-3-7-16(21)8-4-14)20(23-22-13,19(25)28-2)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b18-11-/t13-,20+/m1/s1
InChIKeyZSCCYTJLHIURTJ-YWEFBPSLSA-N
MW399.83 g/mol
LogP4.64
Rot. Bonds5

About methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate

methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate (PubChem CID 23250435) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate
PubChem CID23250435
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namemethyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)N=N[C@H](C)/C1=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c1-13-18(11-14-3-7-16(21)8-4-14)20(23-22-13,19(25)28-2)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b18-11-/t13-,20+/m1/s1
InChIKeyZSCCYTJLHIURTJ-YWEFBPSLSA-N
XLogP4.64
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
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

trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 11749485
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate
CID 11383157
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
1-chloro-4-nitrobenzene;ethane
CID 90737802
(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7700952
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
CID 155933498
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235768

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate?
The IUPAC name of methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate (CID 23250435) is methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate?
The canonical SMILES for methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate is COC(=O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)N=N[C@H](C)/C1=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate?
The InChIKey is ZSCCYTJLHIURTJ-YWEFBPSLSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-18(11-14-3-7-16(21)8-4-14)20(23-22-13,19(25)28-2)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b18-11-/t13-,20+/m1/s1.
What are the key properties of methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate?
methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate is sourced from PubChem (CID 23250435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).