[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone

C10H10F3IN4O2 — CID 19631102

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2c(I)cnn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(16-5)8(19)7-6(14)4-15-17(7)2/h4,20H,3H2,1-2H3
InChIKeyJHTJDHIXWGQEMK-UHFFFAOYSA-N
MW402.11 g/mol
LogP1.50
Rot. Bonds1

About [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (PubChem CID 19631102) has the molecular formula C10H10F3IN4O2 and a molecular weight of 402.11 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
PubChem CID19631102
Molecular FormulaC10H10F3IN4O2
Molecular Weight402.11 g/mol
Exact Mass401.98
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2c(I)cnn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(16-5)8(19)7-6(14)4-15-17(7)2/h4,20H,3H2,1-2H3
InChIKeyJHTJDHIXWGQEMK-UHFFFAOYSA-N
XLogP1.50
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4071115
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2-methylpyrazol-3-yl)methanone
CID 4103503
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3604137
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 5195007
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 5106945
(4-chloro-1-ethylpyrazol-5-yl)-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40618976
[2-(difluoromethyl)pyrazol-3-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 51428515
(4-Bromo-1-methyl-1H-pyrazol-3-yl)(5-tert-butyl-5-hydroxy-3-trifluoromethyl-4,5-dihydropyrazol-1-yl)methanone
CID 605119
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-2-methylpyrazol-3-yl)methanone
CID 3523903
(4-chloro-2-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4092272
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](4-chloro-1-methyl-1H-pyrazol-5-yl)methanone
CID 4119658

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (CID 19631102) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is CC1=NN(C(=O)c2c(I)cnn2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The InChIKey is JHTJDHIXWGQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(16-5)8(19)7-6(14)4-15-17(7)2/h4,20H,3H2,1-2H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone has a molecular weight of 402.11 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 19631102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).