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

C9H9F3N4O2 — CID 19575263

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2ccn[nH]2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4O2/c1-5-4-8(18,9(10,11)12)16(15-5)7(17)6-2-3-13-14-6/h2-3,18H,4H2,1H3,(H,13,14)
InChIKeyYNBNQBWJPMZEDG-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.88
Rot. Bonds1

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 19575263) has the molecular formula C9H9F3N4O2 and a molecular weight of 262.19 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID19575263
Molecular FormulaC9H9F3N4O2
Molecular Weight262.19 g/mol
Exact Mass262.07
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2ccn[nH]2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4O2/c1-5-4-8(18,9(10,11)12)16(15-5)7(17)6-2-3-13-14-6/h2-3,18H,4H2,1H3,(H,13,14)
InChIKeyYNBNQBWJPMZEDG-UHFFFAOYSA-N
XLogP0.88
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclopentylidene-1H-pyrazole-5-carbohydrazide
CID 763137
N-tert-Butyl-1H-pyrazole-5-carboxamide
CID 23279698
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
N-(4,4-difluorocyclohexyl)-1H-pyrazole-5-carboxamide
CID 121021903
4-(1H-pyrazole-5-carbonylamino)butanoic acid
CID 43355123
N-(2-methylpentan-2-yl)-1H-pyrazole-3-carboxamide
CID 53538100
(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
CID 81658947
(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
CID 169501706
N,N-diethyl-1H-pyrazole-3-carboxamide
CID 5128709
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](1H-pyrazol-5-yl)methanone
CID 4767532
[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 97588991
N-ethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 121523792

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone (CID 19575263) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone is CC1=NN(C(=O)c2ccn[nH]2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is YNBNQBWJPMZEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2/c1-5-4-8(18,9(10,11)12)16(15-5)7(17)6-2-3-13-14-6/h2-3,18H,4H2,1H3,(H,13,14).
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 262.19 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 19575263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).