1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C32H38B2ClF4N4O4+ — CID 162149124

IUPAC1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccc(F)cc3F)c2)OC1(C)C.Fc1ccc(CCl)c(F)c1.[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2.C9H14BN2O2.C7H5ClF2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)7-14(11)19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-4-5-1-2-6(9)3-7(5)10/h5-8,10H,9H2,1-4H3;5-6H,1H2,2-4H3,(H,11,12);1-3H,4H2/q;+1;
InChIKeyZKYOJWIABKTHNO-UHFFFAOYSA-N
MW675.75 g/mol
LogP5.74
Rot. Bonds5

About 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 162149124) has the molecular formula C32H38B2ClF4N4O4+ and a molecular weight of 675.75 g/mol. Its IUPAC name is 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID162149124
Molecular FormulaC32H38B2ClF4N4O4+
Molecular Weight675.75 g/mol
Exact Mass675.27
IUPAC Name1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccc(F)cc3F)c2)OC1(C)C.Fc1ccc(CCl)c(F)c1.[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2.C9H14BN2O2.C7H5ClF2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)7-14(11)19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-4-5-1-2-6(9)3-7(5)10/h5-8,10H,9H2,1-4H3;5-6H,1H2,2-4H3,(H,11,12);1-3H,4H2/q;+1;
InChIKeyZKYOJWIABKTHNO-UHFFFAOYSA-N
XLogP5.74
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158490940
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158684286
3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159480011
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
CID 159504543
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;oxolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160689557
1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160696155

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 162149124) is 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cnn(Cc3ccc(F)cc3F)c2)OC1(C)C.Fc1ccc(CCl)c(F)c1.[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is ZKYOJWIABKTHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF2N2O2.C9H14BN2O2.C7H5ClF2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)7-14(11)19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-4-5-1-2-6(9)3-7(5)10/h5-8,10H,9H2,1-4H3;5-6H,1H2,2-4H3,(H,11,12);1-3H,4H2/q;+1;.
What are the key properties of 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 675.75 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,4-difluorobenzene;1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 162149124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).