methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate

C21H21ClN2O5 — CID 118468333

IUPACmethyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
SMILESCOCOc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(OC)c1Cl
InChIInChI=1S/C21H21ClN2O5/c1-26-13-29-20-17(21(25)28-3)12-15(19(27-2)18(20)22)11-14-5-7-16(8-6-14)24-10-4-9-23-24/h4-10,12H,11,13H2,1-3H3
InChIKeyIIDDLDPTMDVYSV-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.89
Rot. Bonds8

About methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate

methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate (PubChem CID 118468333) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
PubChem CID118468333
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Namemethyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
SMILESCOCOc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(OC)c1Cl
InChIInChI=1S/C21H21ClN2O5/c1-26-13-29-20-17(21(25)28-3)12-15(19(27-2)18(20)22)11-14-5-7-16(8-6-14)24-10-4-9-23-24/h4-10,12H,11,13H2,1-3H3
InChIKeyIIDDLDPTMDVYSV-UHFFFAOYSA-N
XLogP3.89
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468338
methyl 4-[(6-chloro-3-pyridinyl)methyl]-1-methoxynaphthalene-2-carboxylate
CID 86677537
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
6-chloro-4-[(4-pyrazol-1-ylphenyl)methyl]pyridin-3-ol
CID 125491841
1-[5-(difluoromethoxy)-4-[(4-pyrazol-1-ylphenyl)methyl]-2-pyridinyl]ethanone
CID 129045080
3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde
CID 146614284
N-[(2S)-2-hydroxycyclopentyl]-5-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129045248
N-(2-methoxyethoxy)-1-(4-pyrazol-1-ylphenyl)methanamine
CID 82714540
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017522

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The IUPAC name of methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate (CID 118468333) is methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate is COCOc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(OC)c1Cl.
What is the InChIKey of methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The InChIKey is IIDDLDPTMDVYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-26-13-29-20-17(21(25)28-3)12-15(19(27-2)18(20)22)11-14-5-7-16(8-6-14)24-10-4-9-23-24/h4-10,12H,11,13H2,1-3H3.
What are the key properties of methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate has a molecular weight of 416.86 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate is sourced from PubChem (CID 118468333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).