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

C18H17F4N5O4 — CID 4766221

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17F4N5O4/c1-9-14(27(30)31)10(2)25(23-9)8-11-4-3-5-12(6-11)16(28)26-18(29,17(21)22)7-13(24-26)15(19)20/h3-6,15,17,29H,7-8H2,1-2H3
InChIKeyWOFLWSBQSUTCHE-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.88
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 4766221) has the molecular formula C18H17F4N5O4 and a molecular weight of 443.36 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID4766221
Molecular FormulaC18H17F4N5O4
Molecular Weight443.36 g/mol
Exact Mass443.12
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17F4N5O4/c1-9-14(27(30)31)10(2)25(23-9)8-11-4-3-5-12(6-11)16(28)26-18(29,17(21)22)7-13(24-26)15(19)20/h3-6,15,17,29H,7-8H2,1-2H3
InChIKeyWOFLWSBQSUTCHE-UHFFFAOYSA-N
XLogP2.88
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 4766221) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is Cc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is WOFLWSBQSUTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O4/c1-9-14(27(30)31)10(2)25(23-9)8-11-4-3-5-12(6-11)16(28)26-18(29,17(21)22)7-13(24-26)15(19)20/h3-6,15,17,29H,7-8H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 443.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 4766221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).