5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

C20H21N5O5 — CID 5457793

IUPAC5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)o1
InChIInChI=1S/C20H21N5O5/c1-20(2,3)18-10-15(22-23-18)19(26)24-21-11-13-6-8-16(30-13)14-7-5-12(25(27)28)9-17(14)29-4/h5-11H,1-4H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyGJVDRGXRJKNERW-NHDPSOOVSA-N
MW411.42 g/mol
LogP3.65
Rot. Bonds6

About 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5457793) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5457793
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)o1
InChIInChI=1S/C20H21N5O5/c1-20(2,3)18-10-15(22-23-18)19(26)24-21-11-13-6-8-16(30-13)14-7-5-12(25(27)28)9-17(14)29-4/h5-11H,1-4H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyGJVDRGXRJKNERW-NHDPSOOVSA-N
XLogP3.65
TPSA135.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
5-tert-butyl-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5499090
5-tert-butyl-N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 1270564
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 6077231
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126229875
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3436539

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 5457793) is 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)o1.
What is the InChIKey of 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is GJVDRGXRJKNERW-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-20(2,3)18-10-15(22-23-18)19(26)24-21-11-13-6-8-16(30-13)14-7-5-12(25(27)28)9-17(14)29-4/h5-11H,1-4H3,(H,22,23)(H,24,26)/b21-11-.
What are the key properties of 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5457793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).