(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H16ClN3O5 — CID 55340547

IUPAC(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN3O5/c1-12-17(18(20)22(21-12)11-13-6-4-3-5-7-13)19(24)28-16-9-8-14(27-2)10-15(16)23(25)26/h3-10H,11H2,1-2H3
InChIKeyMYKJBTOCPPZPII-UHFFFAOYSA-N
MW401.81 g/mol
LogP4.03
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 55340547) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID55340547
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN3O5/c1-12-17(18(20)22(21-12)11-13-6-4-3-5-7-13)19(24)28-16-9-8-14(27-2)10-15(16)23(25)26/h3-10H,11H2,1-2H3
InChIKeyMYKJBTOCPPZPII-UHFFFAOYSA-N
XLogP4.03
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 55500285
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 2573233
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24517041
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 55340547) is (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is COc1ccc(OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is MYKJBTOCPPZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-12-17(18(20)22(21-12)11-13-6-4-3-5-7-13)19(24)28-16-9-8-14(27-2)10-15(16)23(25)26/h3-10H,11H2,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 401.81 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).