[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone

C9H7F4IN4O2 — CID 4767372

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1I)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C9H7F4IN4O2/c10-6(11)4-1-9(20,8(12)13)18(17-4)7(19)5-3(14)2-15-16-5/h2,6,8,20H,1H2,(H,15,16)
InChIKeyYCBNTCQRHHRLJE-UHFFFAOYSA-N
MW406.08 g/mol
LogP1.43
Rot. Bonds3

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone (PubChem CID 4767372) has the molecular formula C9H7F4IN4O2 and a molecular weight of 406.08 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
PubChem CID4767372
Molecular FormulaC9H7F4IN4O2
Molecular Weight406.08 g/mol
Exact Mass405.95
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
SMILESO=C(c1[nH]ncc1I)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C9H7F4IN4O2/c10-6(11)4-1-9(20,8(12)13)18(17-4)7(19)5-3(14)2-15-16-5/h2,6,8,20H,1H2,(H,15,16)
InChIKeyYCBNTCQRHHRLJE-UHFFFAOYSA-N
XLogP1.43
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.08
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 5106945
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](1H-pyrazol-5-yl)methanone
CID 4767532
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-2-methylpyrazol-3-yl)methanone
CID 3523903
(4-chloro-1H-pyrazol-3-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4767909
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](1H-pyrazol-5-yl)methanone
CID 19575263
1-[(4-iodo-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 19631102
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 1027503
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 1027506
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
CID 1233766
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
CID 1233767
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
CID 4767630
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 19579038

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone (CID 4767372) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone is O=C(c1[nH]ncc1I)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]-(4-iodo-1H-pyrazol-5-yl)methanone?
The InChIKey is YCBNTCQRHHRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4IN4O2/c10-6(11)4-1-9(20,8(12)13)18(17-4)7(19)5-3(14)2-15-16-5/h2,6,8,20H,1H2,(H,15,16).
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone has a molecular weight of 406.08 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 4767372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).