(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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Related Compounds

N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 17023648
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N,N-diethylacetamide
CID 3455021
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
CID 4218307
(4-chloro-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4624356
(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4765651
1-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4768466
1-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4768652
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 4769674
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4771147
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(propan-2-yl)propanamide
CID 4772551

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).