methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

C23H25Cl2N3O2 — CID 166525614

IUPACmethyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(Cl)cc(C(C)(C)C)cc3Cl)n2)ccc1C
InChIInChI=1S/C23H25Cl2N3O2/c1-14-6-7-15(10-16(14)13-26-22(29)30-5)20-8-9-28(27-20)21-18(24)11-17(12-19(21)25)23(2,3)4/h6-12H,13H2,1-5H3,(H,26,29)
InChIKeyRVPLBXGRLHVZOM-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.31
Rot. Bonds4

About methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166525614) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166525614
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Namemethyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(Cl)cc(C(C)(C)C)cc3Cl)n2)ccc1C
InChIInChI=1S/C23H25Cl2N3O2/c1-14-6-7-15(10-16(14)13-26-22(29)30-5)20-8-9-28(27-20)21-18(24)11-17(12-19(21)25)23(2,3)4/h6-12H,13H2,1-5H3,(H,26,29)
InChIKeyRVPLBXGRLHVZOM-UHFFFAOYSA-N
XLogP6.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783784
methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783778
methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 90111811
methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate
CID 118533960
[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid
CID 172835970
methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate
CID 156783770
methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate
CID 166525615
methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
CID 90109231
methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
CID 66789410
[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate
CID 174667970
5-[1-(4-bromo-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylbenzonitrile
CID 156783796
methyl N-[[5-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-2-fluorophenyl]methyl]carbamate
CID 67151138

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (CID 166525614) is methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(-c2ccn(-c3c(Cl)cc(C(C)(C)C)cc3Cl)n2)ccc1C.
What is the InChIKey of methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is RVPLBXGRLHVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-14-6-7-15(10-16(14)13-26-22(29)30-5)20-8-9-28(27-20)21-18(24)11-17(12-19(21)25)23(2,3)4/h6-12H,13H2,1-5H3,(H,26,29).
What are the key properties of methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 446.38 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166525614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).