(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C12H11ClF6N4O2 — CID 51428154

IUPAC(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H11ClF6N4O2/c1-5-7(13)8(11(14,15)16)21-22(5)6(2)9(24)23-10(25,3-4-20-23)12(17,18)19/h4,6,25H,3H2,1-2H3/t6-,10-/m1/s1
InChIKeyNJWKRIIOCMNGGE-LHLIQPBNSA-N
MW392.69 g/mol
LogP2.89
Rot. Bonds2

About (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 51428154) has the molecular formula C12H11ClF6N4O2 and a molecular weight of 392.69 g/mol. Its IUPAC name is (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID51428154
Molecular FormulaC12H11ClF6N4O2
Molecular Weight392.69 g/mol
Exact Mass392.05
IUPAC Name(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H11ClF6N4O2/c1-5-7(13)8(11(14,15)16)21-22(5)6(2)9(24)23-10(25,3-4-20-23)12(17,18)19/h4,6,25H,3H2,1-2H3/t6-,10-/m1/s1
InChIKeyNJWKRIIOCMNGGE-LHLIQPBNSA-N
XLogP2.89
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 51428154) is (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)N1N=CC[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is NJWKRIIOCMNGGE-LHLIQPBNSA-N. The full InChI is InChI=1S/C12H11ClF6N4O2/c1-5-7(13)8(11(14,15)16)21-22(5)6(2)9(24)23-10(25,3-4-20-23)12(17,18)19/h4,6,25H,3H2,1-2H3/t6-,10-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 392.69 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 51428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).