[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea

C12H12N6O4 — CID 168533313

IUPAC[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H12N6O4/c13-12(19)15-14-7-9-1-3-10(4-2-9)22-8-17-6-5-11(16-17)18(20)21/h1-7H,8H2,(H3,13,15,19)
InChIKeyIPIUGMFBSOACKA-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.83
Rot. Bonds6

About [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea

[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea (PubChem CID 168533313) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea
PubChem CID168533313
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H12N6O4/c13-12(19)15-14-7-9-1-3-10(4-2-9)22-8-17-6-5-11(16-17)18(20)21/h1-7H,8H2,(H3,13,15,19)
InChIKeyIPIUGMFBSOACKA-UHFFFAOYSA-N
XLogP0.83
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.83
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-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide
CID 6210774
benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613029
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599324
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613
5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404108
[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 900227
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218

Frequently Asked Questions

What is the IUPAC name of [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea (CID 168533313) is [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is IPIUGMFBSOACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c13-12(19)15-14-7-9-1-3-10(4-2-9)22-8-17-6-5-11(16-17)18(20)21/h1-7H,8H2,(H3,13,15,19).
What are the key properties of [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea?
[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 304.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168533313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).