[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C16H16F3N5O5 — CID 5152527

IUPAC[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H16F3N5O5/c1-8-6-15(26,16(17,18)19)23(20-8)14(25)12-5-4-11(29-12)7-22-10(3)13(24(27)28)9(2)21-22/h4-5,26H,6-7H2,1-3H3
InChIKeyFUHDQGAGIQCGHN-UHFFFAOYSA-N
MW415.33 g/mol
LogP2.52
Rot. Bonds4

About [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5152527) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5152527
Molecular FormulaC16H16F3N5O5
Molecular Weight415.33 g/mol
Exact Mass415.11
IUPAC Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H16F3N5O5/c1-8-6-15(26,16(17,18)19)23(20-8)14(25)12-5-4-11(29-12)7-22-10(3)13(24(27)28)9(2)21-22/h4-5,26H,6-7H2,1-3H3
InChIKeyFUHDQGAGIQCGHN-UHFFFAOYSA-N
XLogP2.52
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5152527) is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is FUHDQGAGIQCGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O5/c1-8-6-15(26,16(17,18)19)23(20-8)14(25)12-5-4-11(29-12)7-22-10(3)13(24(27)28)9(2)21-22/h4-5,26H,6-7H2,1-3H3.
What are the key properties of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 415.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5152527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).