2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine

C13H15N7O3 — CID 168590464

IUPAC2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H15N7O3/c1-23-11-3-2-9(7-16-17-13(14)15)6-10(11)8-19-5-4-12(18-19)20(21)22/h2-7H,8H2,1H3,(H4,14,15,17)
InChIKeyPRWJYCJOHQLEAH-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.46
Rot. Bonds6

About 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine

2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine (PubChem CID 168590464) has the molecular formula C13H15N7O3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
PubChem CID168590464
Molecular FormulaC13H15N7O3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H15N7O3/c1-23-11-3-2-9(7-16-17-13(14)15)6-10(11)8-19-5-4-12(18-19)20(21)22/h2-7H,8H2,1H3,(H4,14,15,17)
InChIKeyPRWJYCJOHQLEAH-UHFFFAOYSA-N
XLogP0.46
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19567196
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593053
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19542721
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine (CID 168590464) is 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine is COc1ccc(C=NN=C(N)N)cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine?
The InChIKey is PRWJYCJOHQLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3/c1-23-11-3-2-9(7-16-17-13(14)15)6-10(11)8-19-5-4-12(18-19)20(21)22/h2-7H,8H2,1H3,(H4,14,15,17).
What are the key properties of 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine?
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine has a molecular weight of 317.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).