[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride

C68H94BrClF6N8O7 — CID 159635104

IUPAC[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
SMILESCCCc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1.CN(CC1=NN(CC2CCCCC2)C(=O)C1)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1)C(=O)OC(C)(C)C.Cl.FC(F)(Br)c1ccccc1
InChIInChI=1S/C24H33F2N3O3.C20H26F2N2O.C17H29N3O3.C7H5BrF2.ClH/c1-23(2,3)32-22(30)28(4)17-20-15-21(29(27-20)16-18-11-7-5-8-12-18)31-24(25,26)19-13-9-6-10-14-19;1-2-9-18-14-19(24(23-18)15-16-10-5-3-6-11-16)25-20(21,22)17-12-7-4-8-13-17;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;8-7(9,10)6-4-2-1-3-5-6;/h6,9-10,13-15,18H,5,7-8,11-12,16-17H2,1-4H3;4,7-8,12-14,16H,2-3,5-6,9-11,15H2,1H3;13H,5-12H2,1-4H3;1-5H;1H
InChIKeyGLPNNSDCZJGAEY-UHFFFAOYSA-N
MW1364.89 g/mol
LogP18.08
Rot. Bonds19

About [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride

[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride (PubChem CID 159635104) has the molecular formula C68H94BrClF6N8O7 and a molecular weight of 1364.89 g/mol. Its IUPAC name is [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride.

Molecular Properties

Compound Name[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
PubChem CID159635104
Molecular FormulaC68H94BrClF6N8O7
Molecular Weight1364.89 g/mol
Exact Mass1362.60
IUPAC Name[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
SMILESCCCc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1.CN(CC1=NN(CC2CCCCC2)C(=O)C1)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1)C(=O)OC(C)(C)C.Cl.FC(F)(Br)c1ccccc1
InChIInChI=1S/C24H33F2N3O3.C20H26F2N2O.C17H29N3O3.C7H5BrF2.ClH/c1-23(2,3)32-22(30)28(4)17-20-15-21(29(27-20)16-18-11-7-5-8-12-18)31-24(25,26)19-13-9-6-10-14-19;1-2-9-18-14-19(24(23-18)15-16-10-5-3-6-11-16)25-20(21,22)17-12-7-4-8-13-17;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;8-7(9,10)6-4-2-1-3-5-6;/h6,9-10,13-15,18H,5,7-8,11-12,16-17H2,1-4H3;4,7-8,12-14,16H,2-3,5-6,9-11,15H2,1H3;13H,5-12H2,1-4H3;1-5H;1H
InChIKeyGLPNNSDCZJGAEY-UHFFFAOYSA-N
XLogP18.08
TPSA145.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.89
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride?
The IUPAC name of [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride (CID 159635104) is [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride.
What is the SMILES notation for [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride?
The canonical SMILES for [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride is CCCc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1.CN(CC1=NN(CC2CCCCC2)C(=O)C1)C(=O)OC(C)(C)C.CN(Cc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1)C(=O)OC(C)(C)C.Cl.FC(F)(Br)c1ccccc1.
What is the InChIKey of [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride?
The InChIKey is GLPNNSDCZJGAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O3.C20H26F2N2O.C17H29N3O3.C7H5BrF2.ClH/c1-23(2,3)32-22(30)28(4)17-20-15-21(29(27-20)16-18-11-7-5-8-12-18)31-24(25,26)19-13-9-6-10-14-19;1-2-9-18-14-19(24(23-18)15-16-10-5-3-6-11-16)25-20(21,22)17-12-7-4-8-13-17;1-17(2,3)23-16(22)19(4)12-14-10-15(21)20(18-14)11-13-8-6-5-7-9-13;8-7(9,10)6-4-2-1-3-5-6;/h6,9-10,13-15,18H,5,7-8,11-12,16-17H2,1-4H3;4,7-8,12-14,16H,2-3,5-6,9-11,15H2,1H3;13H,5-12H2,1-4H3;1-5H;1H.
What are the key properties of [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride?
[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride has a molecular weight of 1364.89 g/mol, XLogP of 18.08, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride is sourced from PubChem (CID 159635104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).