tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate

C21H21N5O5 — CID 47089411

IUPACtert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)c1
InChIInChI=1S/C21H21N5O5/c1-21(2,3)31-20(28)22-15-8-4-7-14(10-15)19(27)23-18-12-17(24-25-18)13-6-5-9-16(11-13)26(29)30/h4-12H,1-3H3,(H,22,28)(H2,23,24,25,27)
InChIKeyKJYCOFYFSGRLGE-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate (PubChem CID 47089411) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
PubChem CID47089411
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Nametert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)c1
InChIInChI=1S/C21H21N5O5/c1-21(2,3)31-20(28)22-15-8-4-7-14(10-15)19(27)23-18-12-17(24-25-18)13-6-5-9-16(11-13)26(29)30/h4-12H,1-3H3,(H,22,28)(H2,23,24,25,27)
InChIKeyKJYCOFYFSGRLGE-UHFFFAOYSA-N
XLogP4.58
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.58
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

tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
benzyl 3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoylamino]benzoate
CID 166264327
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
tert-butyl 2-[(3-nitrobenzoyl)amino]pyridine-3-carboxylate
CID 172749572
N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]-3-nitrobenzamide
CID 19645279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate (CID 47089411) is tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)c1.
What is the InChIKey of tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate?
The InChIKey is KJYCOFYFSGRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-21(2,3)31-20(28)22-15-8-4-7-14(10-15)19(27)23-18-12-17(24-25-18)13-6-5-9-16(11-13)26(29)30/h4-12H,1-3H3,(H,22,28)(H2,23,24,25,27).
What are the key properties of tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate has a molecular weight of 423.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 47089411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).