N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine

C11H12N4O3 — CID 114989818

IUPACN-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
SMILESCOc1ccc(CNc2cn[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)6-12-10-7-13-14-11(10)15(16)17/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeyVBOFBIVZZDAXPK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.94
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine

N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine (PubChem CID 114989818) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
PubChem CID114989818
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
SMILESCOc1ccc(CNc2cn[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)6-12-10-7-13-14-11(10)15(16)17/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeyVBOFBIVZZDAXPK-UHFFFAOYSA-N
XLogP1.94
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(6-methyl-2-pyridinyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 115002821
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238106
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238110
4-methoxy-2-(5-nitro-1H-pyrazol-4-yl)pyridine
CID 141478928
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
N-butan-2-yl-5-nitro-1H-pyrazol-4-amine
CID 82238073
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
CID 138112469

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine (CID 114989818) is N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine is COc1ccc(CNc2cn[nH]c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine?
The InChIKey is VBOFBIVZZDAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)6-12-10-7-13-14-11(10)15(16)17/h2-5,7,12H,6H2,1H3,(H,13,14).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine?
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine has a molecular weight of 248.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 114989818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).