(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

C22H21N3O6 — CID 163282358

IUPAC(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCC1=NN(c2ccc(OC3CCCC3)cc2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O6/c1-14-20(22(27)31-19-12-8-16(9-13-19)25(28)29)21(26)24(23-14)15-6-10-18(11-7-15)30-17-4-2-3-5-17/h6-13,17,20H,2-5H2,1H3
InChIKeyMCTPCOPXFHGDGT-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.86
Rot. Bonds6

About (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (PubChem CID 163282358) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
PubChem CID163282358
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCC1=NN(c2ccc(OC3CCCC3)cc2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O6/c1-14-20(22(27)31-19-12-8-16(9-13-19)25(28)29)21(26)24(23-14)15-6-10-18(11-7-15)30-17-4-2-3-5-17/h6-13,17,20H,2-5H2,1H3
InChIKeyMCTPCOPXFHGDGT-UHFFFAOYSA-N
XLogP3.86
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 155721587
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 167650789
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(4S)-5-methyl-4-[C-methyl-N-(2-piperazine-1,4-diium-1-ylethyl)carbonimidoyl]-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7182413

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (CID 163282358) is (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is CC1=NN(c2ccc(OC3CCCC3)cc2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The InChIKey is MCTPCOPXFHGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-14-20(22(27)31-19-12-8-16(9-13-19)25(28)29)21(26)24(23-14)15-6-10-18(11-7-15)30-17-4-2-3-5-17/h6-13,17,20H,2-5H2,1H3.
What are the key properties of (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 163282358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).