methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate

C18H15BrClN3O2 — CID 118533960

IUPACmethyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-n2ccc(-c3cccc(Br)c3)n2)ccc1Cl
InChIInChI=1S/C18H15BrClN3O2/c1-25-18(24)21-11-13-10-15(5-6-16(13)20)23-8-7-17(22-23)12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H,21,24)
InChIKeyNNMYTEWSEZHDFD-UHFFFAOYSA-N
MW420.69 g/mol
LogP4.81
Rot. Bonds4

About methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate

methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 118533960) has the molecular formula C18H15BrClN3O2 and a molecular weight of 420.69 g/mol. Its IUPAC name is methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID118533960
Molecular FormulaC18H15BrClN3O2
Molecular Weight420.69 g/mol
Exact Mass419.00
IUPAC Namemethyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-n2ccc(-c3cccc(Br)c3)n2)ccc1Cl
InChIInChI=1S/C18H15BrClN3O2/c1-25-18(24)21-11-13-10-15(5-6-16(13)20)23-8-7-17(22-23)12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H,21,24)
InChIKeyNNMYTEWSEZHDFD-UHFFFAOYSA-N
XLogP4.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[3-[4-chloro-3-[(methoxycarbonylamino)methyl]phenyl]pyrazol-1-yl]-2H-chromen-3-yl] acetate
CID 174667970
methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 166525614
1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea
CID 67151198
methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
CID 90109231
N-(4-bromophenyl)-4-[3-(3-methoxyphenyl)pyrazol-1-yl]benzamide
CID 172876440
methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
CID 11709408
methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 90111811
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
methyl N-[3-[(5-bromo-2-chlorophenyl)methylamino]phenyl]carbamate
CID 103697060
methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783778
methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783784
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate (CID 118533960) is methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate is COC(=O)NCc1cc(-n2ccc(-c3cccc(Br)c3)n2)ccc1Cl.
What is the InChIKey of methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is NNMYTEWSEZHDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O2/c1-25-18(24)21-11-13-10-15(5-6-16(13)20)23-8-7-17(22-23)12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate?
methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 420.69 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 118533960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).