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

C9H8ClF3N4O2 — CID 4767909

IUPAC(4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2[nH]ncc2Cl)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3N4O2/c1-4-2-8(19,9(11,12)13)17(16-4)7(18)6-5(10)3-14-15-6/h3,19H,2H2,1H3,(H,14,15)
InChIKeyOGVLLFWBKCZMHW-UHFFFAOYSA-N
MW296.64 g/mol
LogP1.54
Rot. Bonds1

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

(4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4767909) has the molecular formula C9H8ClF3N4O2 and a molecular weight of 296.64 g/mol. Its IUPAC name is (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4767909
Molecular FormulaC9H8ClF3N4O2
Molecular Weight296.64 g/mol
Exact Mass296.03
IUPAC Name(4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2[nH]ncc2Cl)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H8ClF3N4O2/c1-4-2-8(19,9(11,12)13)17(16-4)7(18)6-5(10)3-14-15-6/h3,19H,2H2,1H3,(H,14,15)
InChIKeyOGVLLFWBKCZMHW-UHFFFAOYSA-N
XLogP1.54
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.64
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](1H-pyrazol-5-yl)methanone
CID 4767532
(4-chloro-1-ethylpyrazol-5-yl)-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40618976
(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
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
CID 4767372
(4-chloro-1-methyl-1H-pyrazol-5-yl)[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 5045709
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](1H-pyrazol-5-yl)methanone
CID 19575263
(4-chloro-1-methylpyrazol-5-yl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222924
(4-chloro-1-methylpyrazol-5-yl)-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222925
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 1233694
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 1233695
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
CID 4767630

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4767909) is (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2[nH]ncc2Cl)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is OGVLLFWBKCZMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O2/c1-4-2-8(19,9(11,12)13)17(16-4)7(18)6-5(10)3-14-15-6/h3,19H,2H2,1H3,(H,14,15).
What are the key properties of (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 296.64 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4767909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).