[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C13H14N4O4 — CID 844629

IUPAC[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCC1
InChIInChI=1S/C13H14N4O4/c18-13(15-5-1-2-6-15)12-4-3-11(21-12)9-16-8-10(7-14-16)17(19)20/h3-4,7-8H,1-2,5-6,9H2
InChIKeyMRQFAIMFOHDNMZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.67
Rot. Bonds4

About [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 844629) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID844629
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCC1
InChIInChI=1S/C13H14N4O4/c18-13(15-5-1-2-6-15)12-4-3-11(21-12)9-16-8-10(7-14-16)17(19)20/h3-4,7-8H,1-2,5-6,9H2
InChIKeyMRQFAIMFOHDNMZ-UHFFFAOYSA-N
XLogP1.67
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.67
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
4-bromo-1-{[5-(1H-pyrazol-1-ylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 892503
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

Frequently Asked Questions

What is the IUPAC name of [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 844629) is [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCC1.
What is the InChIKey of [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MRQFAIMFOHDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13(15-5-1-2-6-15)12-4-3-11(21-12)9-16-8-10(7-14-16)17(19)20/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 290.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 844629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).