methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate

C20H17N3O5 — CID 154024646

IUPACmethyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17N3O5/c1-27-20(24)16-12-19(13-5-4-6-15(11-13)28-14-9-10-14)22(21-16)17-7-2-3-8-18(17)23(25)26/h2-8,11-12,14H,9-10H2,1H3
InChIKeyFYFVQGJUAZONBP-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.78
Rot. Bonds6

About methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate

methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 154024646) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
PubChem CID154024646
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namemethyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17N3O5/c1-27-20(24)16-12-19(13-5-4-6-15(11-13)28-14-9-10-14)22(21-16)17-7-2-3-8-18(17)23(25)26/h2-8,11-12,14H,9-10H2,1H3
InChIKeyFYFVQGJUAZONBP-UHFFFAOYSA-N
XLogP3.78
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.78
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'}

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Related Compounds

methyl 5-(3-cyclopropyloxyphenyl)-1-(2,5-dichlorophenyl)pyrazole-3-carboxylate
CID 154024643
methyl 1-[(2-cyclopropyloxyphenyl)methyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
CID 134587090
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
methyl 5-(3-cyclopropyloxyphenyl)-1-[[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methyl]pyrazole-3-carboxylate
CID 140877303
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
N-[(4-cyclohexyloxyphenyl)methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60614821
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117490542
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
5-(3-cyclopropyloxyphenyl)thiophene-2-carboxylic acid
CID 114522421

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate (CID 154024646) is methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is FYFVQGJUAZONBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-27-20(24)16-12-19(13-5-4-6-15(11-13)28-14-9-10-14)22(21-16)17-7-2-3-8-18(17)23(25)26/h2-8,11-12,14H,9-10H2,1H3.
What are the key properties of methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-cyclopropyloxyphenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 154024646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).