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

C11H11ClF4N4O2 — CID 4767710

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H11ClF4N4O2/c12-6-4-17-19(5-6)2-1-8(21)20-11(22,10(15)16)3-7(18-20)9(13)14/h4-5,9-10,22H,1-3H2
InChIKeyYPHFDQDSJUHRQO-UHFFFAOYSA-N
MW342.68 g/mol
LogP1.73
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one (PubChem CID 4767710) has the molecular formula C11H11ClF4N4O2 and a molecular weight of 342.68 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
PubChem CID4767710
Molecular FormulaC11H11ClF4N4O2
Molecular Weight342.68 g/mol
Exact Mass342.05
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H11ClF4N4O2/c12-6-4-17-19(5-6)2-1-8(21)20-11(22,10(15)16)3-7(18-20)9(13)14/h4-5,9-10,22H,1-3H2
InChIKeyYPHFDQDSJUHRQO-UHFFFAOYSA-N
XLogP1.73
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one (CID 4767710) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one is O=C(CCn1cc(Cl)cn1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The InChIKey is YPHFDQDSJUHRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N4O2/c12-6-4-17-19(5-6)2-1-8(21)20-11(22,10(15)16)3-7(18-20)9(13)14/h4-5,9-10,22H,1-3H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one has a molecular weight of 342.68 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4767710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).