benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate

C24H19N5O5 — CID 166264327

IUPACbenzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCc2ccccc2)c1)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
InChIInChI=1S/C24H19N5O5/c30-23(34-15-16-6-2-1-3-7-16)18-9-4-10-19(12-18)25-24(31)26-22-14-21(27-28-22)17-8-5-11-20(13-17)29(32)33/h1-14H,15H2,(H3,25,26,27,28,31)
InChIKeyFMQBEOQVNUUVLE-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.99
Rot. Bonds7

About benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate

benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate (PubChem CID 166264327) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
PubChem CID166264327
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC Namebenzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCc2ccccc2)c1)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
InChIInChI=1S/C24H19N5O5/c30-23(34-15-16-6-2-1-3-7-16)18-9-4-10-19(12-18)25-24(31)26-22-14-21(27-28-22)17-8-5-11-20(13-17)29(32)33/h1-14H,15H2,(H3,25,26,27,28,31)
InChIKeyFMQBEOQVNUUVLE-UHFFFAOYSA-N
XLogP4.99
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.99
H-Bond Donors ≤ 53
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

(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
2-(3-nitrophenyl)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 75422980
3-(2-ethoxyphenyl)-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]propanamide
CID 47089412
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
benzyl N-(3-nitroanilino)carbamate
CID 11414973
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate?
The IUPAC name of benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate (CID 166264327) is benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate?
The canonical SMILES for benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate is O=C(Nc1cccc(C(=O)OCc2ccccc2)c1)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1.
What is the InChIKey of benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate?
The InChIKey is FMQBEOQVNUUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5/c30-23(34-15-16-6-2-1-3-7-16)18-9-4-10-19(12-18)25-24(31)26-22-14-21(27-28-22)17-8-5-11-20(13-17)29(32)33/h1-14H,15H2,(H3,25,26,27,28,31).
What are the key properties of benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate?
benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate has a molecular weight of 457.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 166264327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).