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

C13H14N6O4 — CID 168532467

IUPAC[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCOc1ccc(C=NNC(N)=O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14N6O4/c1-23-12-3-2-9(5-15-17-13(14)20)4-10(12)7-18-8-11(6-16-18)19(21)22/h2-6,8H,7H2,1H3,(H3,14,17,20)
InChIKeyYVBDBZIWDQWVKT-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.85
Rot. Bonds6

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

[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea (PubChem CID 168532467) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
PubChem CID168532467
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCOc1ccc(C=NNC(N)=O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14N6O4/c1-23-12-3-2-9(5-15-17-13(14)20)4-10(12)7-18-8-11(6-16-18)19(21)22/h2-6,8H,7H2,1H3,(H3,14,17,20)
InChIKeyYVBDBZIWDQWVKT-UHFFFAOYSA-N
XLogP0.85
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.85
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

1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623577
[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
CID 168533100
(Z)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-morpholin-4-ylmethanimine
CID 5416051
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579502
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288

Frequently Asked Questions

What is the IUPAC name of [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea?
The IUPAC name of [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea (CID 168532467) is [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea?
The canonical SMILES for [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea is COc1ccc(C=NNC(N)=O)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea?
The InChIKey is YVBDBZIWDQWVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-23-12-3-2-9(5-15-17-13(14)20)4-10(12)7-18-8-11(6-16-18)19(21)22/h2-6,8H,7H2,1H3,(H3,14,17,20).
What are the key properties of [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea?
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea has a molecular weight of 318.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 168532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).