4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide

C14H18N4O4 — CID 757110

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccco2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-10-14(18(20)21)11(2)17(16-10)7-3-6-13(19)15-9-12-5-4-8-22-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)
InChIKeyKEAVLOQMJZNRRW-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.10
Rot. Bonds7

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 757110) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
PubChem CID757110
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccco2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-10-14(18(20)21)11(2)17(16-10)7-3-6-13(19)15-9-12-5-4-8-22-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)
InChIKeyKEAVLOQMJZNRRW-UHFFFAOYSA-N
XLogP2.10
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.10
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-(furan-2-ylmethyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 712057
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 2983956
N-(2-furylmethyl)-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4918403
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
n-(3-(3,5-Dimethyl-1h-pyrazol-1-yl)propyl)furan-2-carboxamide
CID 19293679
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 749070
1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-4-(2-furoyl)piperazine
CID 844713
[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5152527
4-nitro-3,5-dimethyl-1-{[5-(1-pyrrolidinylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 5077587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 6869785
N-(furan-2-ylmethyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 742286
1-(2-furoyl)-4-[5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-2-furoyl]piperazine
CID 1000981

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide (CID 757110) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide is Cc1nn(CCCC(=O)NCc2ccco2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is KEAVLOQMJZNRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-10-14(18(20)21)11(2)17(16-10)7-3-6-13(19)15-9-12-5-4-8-22-12/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 306.32 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 757110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).