N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

C13H14N4O4 — CID 712048

IUPACN-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4/c1-16-8-11(17(19)20)12(15-16)13(18)14-7-9-3-5-10(21-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,18)
InChIKeyBHWGLTDEVLNDOF-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.27
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 712048) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID712048
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4/c1-16-8-11(17(19)20)12(15-16)13(18)14-7-9-3-5-10(21-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,18)
InChIKeyBHWGLTDEVLNDOF-UHFFFAOYSA-N
XLogP1.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
3-(2-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 98912864
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 910159
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263994
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500657

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 712048) is N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is COc1ccc(CNC(=O)c2nn(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is BHWGLTDEVLNDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-8-11(17(19)20)12(15-16)13(18)14-7-9-3-5-10(21-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 712048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).