(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C12H10Cl2F2N2O2 — CID 4108072

IUPAC(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)c(Cl)c2)C(O)(C(F)F)C1
InChIInChI=1S/C12H10Cl2F2N2O2/c1-6-5-12(20,11(15)16)18(17-6)10(19)7-2-3-8(13)9(14)4-7/h2-4,11,20H,5H2,1H3
InChIKeyQVTMXRIBGYCYKR-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.17
Rot. Bonds2

About (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 4108072) has the molecular formula C12H10Cl2F2N2O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID4108072
Molecular FormulaC12H10Cl2F2N2O2
Molecular Weight323.13 g/mol
Exact Mass322.01
IUPAC Name(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)c(Cl)c2)C(O)(C(F)F)C1
InChIInChI=1S/C12H10Cl2F2N2O2/c1-6-5-12(20,11(15)16)18(17-6)10(19)7-2-3-8(13)9(14)4-7/h2-4,11,20H,5H2,1H3
InChIKeyQVTMXRIBGYCYKR-UHFFFAOYSA-N
XLogP3.17
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 4108072) is (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cl)c(Cl)c2)C(O)(C(F)F)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is QVTMXRIBGYCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F2N2O2/c1-6-5-12(20,11(15)16)18(17-6)10(19)7-2-3-8(13)9(14)4-7/h2-4,11,20H,5H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 323.13 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4108072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).