benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate

C20H19N3O4 — CID 11013987

IUPACbenzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-14(2)19-18(20(24)27-13-15-6-4-3-5-7-15)12-21-22(19)16-8-10-17(11-9-16)23(25)26/h3-12,14H,13H2,1-2H3
InChIKeyNELHODUNLWFHJL-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.26
Rot. Bonds6

About benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate

benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate (PubChem CID 11013987) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
PubChem CID11013987
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namebenzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-14(2)19-18(20(24)27-13-15-6-4-3-5-7-15)12-21-22(19)16-8-10-17(11-9-16)23(25)26/h3-12,14H,13H2,1-2H3
InChIKeyNELHODUNLWFHJL-UHFFFAOYSA-N
XLogP4.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
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

ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate (CID 11013987) is benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is NELHODUNLWFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(2)19-18(20(24)27-13-15-6-4-3-5-7-15)12-21-22(19)16-8-10-17(11-9-16)23(25)26/h3-12,14H,13H2,1-2H3.
What are the key properties of benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate?
benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 365.39 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 benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 11013987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).