methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H21BrN2O4 — CID 102174347

IUPACmethyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cc(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C22H21BrN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14-
InChIKeyKLCCSPDGLWPZMC-RGEXLXHISA-N
MW457.32 g/mol
LogP4.59
Rot. Bonds7

About methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 102174347) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID102174347
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Namemethyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cc(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C22H21BrN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14-
InChIKeyKLCCSPDGLWPZMC-RGEXLXHISA-N
XLogP4.59
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 45276156
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 16747804
methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326914
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326981
methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326988
(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 45276658

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 102174347) is methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1COc1cc(-c2ccc(Br)cc2)nn1C.
What is the InChIKey of methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is KLCCSPDGLWPZMC-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14-.
What are the key properties of methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 457.32 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 102174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).