1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole

C19H19N3O4 — CID 151073925

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
SMILESCOc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3C)c(C)n2)cc1
InChIInChI=1S/C19H19N3O4/c1-13-10-16(22(23)24)6-9-18(13)26-19-12-21(20-14(19)2)11-15-4-7-17(25-3)8-5-15/h4-10,12H,11H2,1-3H3
InChIKeyMIRZECOCCICGMB-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.26
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole

1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole (PubChem CID 151073925) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
PubChem CID151073925
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
SMILESCOc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3C)c(C)n2)cc1
InChIInChI=1S/C19H19N3O4/c1-13-10-16(22(23)24)6-9-18(13)26-19-12-21(20-14(19)2)11-15-4-7-17(25-3)8-5-15/h4-10,12H,11H2,1-3H3
InChIKeyMIRZECOCCICGMB-UHFFFAOYSA-N
XLogP4.26
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.26
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

1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
CID 141188351
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
3,5-dichloro-6-(2-methyl-4-nitrophenoxy)pyridin-2-amine
CID 102761149
1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine
CID 141160863
[5-(2-methyl-4-nitrophenoxy)-2-pyridinyl]methanol
CID 69259295
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole (CID 151073925) is 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole is COc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3C)c(C)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole?
The InChIKey is MIRZECOCCICGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-10-16(22(23)24)6-9-18(13)26-19-12-21(20-14(19)2)11-15-4-7-17(25-3)8-5-15/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole?
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole has a molecular weight of 353.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole is sourced from PubChem (CID 151073925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).