[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C30H23N3O6 — CID 126179663

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H23N3O6/c1-37-25-15-9-22(10-16-25)29-28(19-32(31-29)23-5-3-2-4-6-23)30(34)38-20-21-7-13-26(14-8-21)39-27-17-11-24(12-18-27)33(35)36/h2-19H,20H2,1H3
InChIKeyLQFRKVPOQXDTII-UHFFFAOYSA-N
MW521.53 g/mol
LogP6.61
Rot. Bonds9

About [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 126179663) has the molecular formula C30H23N3O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID126179663
Molecular FormulaC30H23N3O6
Molecular Weight521.53 g/mol
Exact Mass521.16
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H23N3O6/c1-37-25-15-9-22(10-16-25)29-28(19-32(31-29)23-5-3-2-4-6-23)30(34)38-20-21-7-13-26(14-8-21)39-27-17-11-24(12-18-27)33(35)36/h2-19H,20H2,1H3
InChIKeyLQFRKVPOQXDTII-UHFFFAOYSA-N
XLogP6.61
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 18204409
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531071
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 123580995

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 126179663) is [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is LQFRKVPOQXDTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6/c1-37-25-15-9-22(10-16-25)29-28(19-32(31-29)23-5-3-2-4-6-23)30(34)38-20-21-7-13-26(14-8-21)39-27-17-11-24(12-18-27)33(35)36/h2-19H,20H2,1H3.
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 126179663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).