2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

C14H18N4O4 — CID 27944743

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H18N4O4/c1-9-5-6-12(22-9)7-16(4)13(19)8-17-11(3)14(18(20)21)10(2)15-17/h5-6H,7-8H2,1-4H3
InChIKeyTWMLLYLQGPOPHX-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.97
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 27944743) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID27944743
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H18N4O4/c1-9-5-6-12(22-9)7-16(4)13(19)8-17-11(3)14(18(20)21)10(2)15-17/h5-6H,7-8H2,1-4H3
InChIKeyTWMLLYLQGPOPHX-UHFFFAOYSA-N
XLogP1.97
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.97
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-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 27839344
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(5-methyltetrazol-1-yl)acetamide
CID 56866880
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 4807483
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 27944743) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(C)C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)o1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is TWMLLYLQGPOPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9-5-6-12(22-9)7-16(4)13(19)8-17-11(3)14(18(20)21)10(2)15-17/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 306.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 27944743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).