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

C16H12BrF4N5O4 — CID 5129594

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESO=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C16H12BrF4N5O4/c17-10-7-24(23-13(10)26(29)30)6-8-2-1-3-9(4-8)14(27)25-16(28,15(20)21)5-11(22-25)12(18)19/h1-4,7,12,15,28H,5-6H2
InChIKeySOQSMWBBFCZZBU-UHFFFAOYSA-N
MW494.20 g/mol
LogP3.02
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 5129594) has the molecular formula C16H12BrF4N5O4 and a molecular weight of 494.20 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID5129594
Molecular FormulaC16H12BrF4N5O4
Molecular Weight494.20 g/mol
Exact Mass493.00
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESO=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C16H12BrF4N5O4/c17-10-7-24(23-13(10)26(29)30)6-8-2-1-3-9(4-8)14(27)25-16(28,15(20)21)5-11(22-25)12(18)19/h1-4,7,12,15,28H,5-6H2
InChIKeySOQSMWBBFCZZBU-UHFFFAOYSA-N
XLogP3.02
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.20
LogP ≤ 53.02
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-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 5129594) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone is O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is SOQSMWBBFCZZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF4N5O4/c17-10-7-24(23-13(10)26(29)30)6-8-2-1-3-9(4-8)14(27)25-16(28,15(20)21)5-11(22-25)12(18)19/h1-4,7,12,15,28H,5-6H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 494.20 g/mol, XLogP of 3.02, 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-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 5129594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).