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

C16H15F4N5O5 — CID 4160611

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,13,15,27H,5-6H2,1-2H3
InChIKeyNTNFSMLRXCUIOB-UHFFFAOYSA-N
MW433.32 g/mol
LogP2.47
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 4160611) has the molecular formula C16H15F4N5O5 and a molecular weight of 433.32 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID4160611
Molecular FormulaC16H15F4N5O5
Molecular Weight433.32 g/mol
Exact Mass433.10
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,13,15,27H,5-6H2,1-2H3
InChIKeyNTNFSMLRXCUIOB-UHFFFAOYSA-N
XLogP2.47
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.47
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 [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (CID 4160611) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is NTNFSMLRXCUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5O5/c1-7-12(25(28)29)8(2)23(21-7)6-9-3-4-11(30-9)14(26)24-16(27,15(19)20)5-10(22-24)13(17)18/h3-4,13,15,27H,5-6H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 433.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4160611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).