N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C13H16N4O4 — CID 903500

IUPACN,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H16N4O4/c1-3-15(4-2)13(18)12-6-5-11(21-12)9-16-8-10(7-14-16)17(19)20/h5-8H,3-4,9H2,1-2H3
InChIKeyGPUMPRZGXUEJFB-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.91
Rot. Bonds6

About N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 903500) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID903500
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H16N4O4/c1-3-15(4-2)13(18)12-6-5-11(21-12)9-16-8-10(7-14-16)17(19)20/h5-8H,3-4,9H2,1-2H3
InChIKeyGPUMPRZGXUEJFB-UHFFFAOYSA-N
XLogP1.91
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
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-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 712057
1-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]azepane
CID 844093
N-(2-furylmethyl)-2-{4-nitro-1H-pyrazol-1-yl}acetamide
CID 2983956
N-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-4-(2-furoyl)piperazine
CID 844713
1-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]-4-(4-methoxyphenyl)piperazine
CID 998489
5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 4319123
[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5152527
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(4-propoxybenzylidene)-2-furohydrazide
CID 6873375
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(3-pyridinylmethylene)-2-furohydrazide
CID 6873652
N'-(4-ethoxybenzylidene)-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furohydrazide
CID 6874448

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 903500) is N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is CCN(CC)C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is GPUMPRZGXUEJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-15(4-2)13(18)12-6-5-11(21-12)9-16-8-10(7-14-16)17(19)20/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 903500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).