N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide

C14H16N4O5 — CID 703135

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N4O5/c1-22-11-4-3-9(7-12(11)23-2)5-6-15-14(19)13-10(18(20)21)8-16-17-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyZZYXOZDOAUYJMM-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.31
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 703135) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID703135
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N4O5/c1-22-11-4-3-9(7-12(11)23-2)5-6-15-14(19)13-10(18(20)21)8-16-17-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyZZYXOZDOAUYJMM-UHFFFAOYSA-N
XLogP1.31
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 703135) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is ZZYXOZDOAUYJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-22-11-4-3-9(7-12(11)23-2)5-6-15-14(19)13-10(18(20)21)8-16-17-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 320.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 703135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).