1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

C13H15ClF4N4O2 — CID 40622127

IUPAC1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c(C)c1Cl
InChIInChI=1S/C13H15ClF4N4O2/c1-6-10(14)7(2)21(19-6)4-3-9(23)22-13(24,12(17)18)5-8(20-22)11(15)16/h11-12,24H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyYDIQBAVFCFPEAA-CYBMUJFWSA-N
MW370.73 g/mol
LogP2.35
Rot. Bonds5

About 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 40622127) has the molecular formula C13H15ClF4N4O2 and a molecular weight of 370.73 g/mol. Its IUPAC name is 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID40622127
Molecular FormulaC13H15ClF4N4O2
Molecular Weight370.73 g/mol
Exact Mass370.08
IUPAC Name1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c(C)c1Cl
InChIInChI=1S/C13H15ClF4N4O2/c1-6-10(14)7(2)21(19-6)4-3-9(23)22-13(24,12(17)18)5-8(20-22)11(15)16/h11-12,24H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyYDIQBAVFCFPEAA-CYBMUJFWSA-N
XLogP2.35
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (CID 40622127) is 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c(C)c1Cl.
What is the InChIKey of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is YDIQBAVFCFPEAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15ClF4N4O2/c1-6-10(14)7(2)21(19-6)4-3-9(23)22-13(24,12(17)18)5-8(20-22)11(15)16/h11-12,24H,3-5H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 370.73 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40622127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).