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

C11H12ClF3N4O2 — CID 5045709

IUPAC(4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2c(Cl)cnn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-3-6-4-10(21,11(13,14)15)19(17-6)9(20)8-7(12)5-16-18(8)2/h5,21H,3-4H2,1-2H3
InChIKeyUTYVMBLDSYCSJO-UHFFFAOYSA-N
MW324.69 g/mol
LogP1.94
Rot. Bonds2

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

(4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5045709) has the molecular formula C11H12ClF3N4O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5045709
Molecular FormulaC11H12ClF3N4O2
Molecular Weight324.69 g/mol
Exact Mass324.06
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2c(Cl)cnn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-3-6-4-10(21,11(13,14)15)19(17-6)9(20)8-7(12)5-16-18(8)2/h5,21H,3-4H2,1-2H3
InChIKeyUTYVMBLDSYCSJO-UHFFFAOYSA-N
XLogP1.94
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5045709) is (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2c(Cl)cnn2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is UTYVMBLDSYCSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2/c1-3-6-4-10(21,11(13,14)15)19(17-6)9(20)8-7(12)5-16-18(8)2/h5,21H,3-4H2,1-2H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 324.69 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5045709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).