tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate

C24H27N3O5 — CID 139597984

IUPACtert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCn1nc(CO)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1
InChIInChI=1S/C24H27N3O5/c1-24(2,3)32-23(29)18-12-10-17(11-13-18)16-30-25-14-20-21(15-28)26-27(4)22(20)31-19-8-6-5-7-9-19/h5-14,28H,15-16H2,1-4H3
InChIKeyYENVNTMCQDGWDP-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.21
Rot. Bonds8

About tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate

tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate (PubChem CID 139597984) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate
PubChem CID139597984
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCn1nc(CO)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1
InChIInChI=1S/C24H27N3O5/c1-24(2,3)32-23(29)18-12-10-17(11-13-18)16-30-25-14-20-21(15-28)26-27(4)22(20)31-19-8-6-5-7-9-19/h5-14,28H,15-16H2,1-4H3
InChIKeyYENVNTMCQDGWDP-UHFFFAOYSA-N
XLogP4.21
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fenpyroximate
CID 9576412
Fenpyroximate, (Z)-
CID 6002001
Benzoic acid, 4-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methyleneaminooxymethyl-, 1,1-dimethylethyl ester
CID 107760
(Z)-Fenpyroximate (free acid)
CID 101126861
Fenpyroximate M-19
CID 139595041
Fenpyroximate M-12
CID 139597037
CID 139597085
CID 139597085
4-Fluoro-3-(3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propoxy)benzoic acid
CID 139507742
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
Ethyl 1-(2-hydroxy-3-phenoxypropyl)-3-phenylpyrazole-5-carboxylate
CID 44420124
2-[3,5-Dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
2-[3,5-Dimethyl-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 86766695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate (CID 139597984) is tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate is Cn1nc(CO)c(C=NOCc2ccc(C(=O)OC(C)(C)C)cc2)c1Oc1ccccc1.
What is the InChIKey of tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The InChIKey is YENVNTMCQDGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-24(2,3)32-23(29)18-12-10-17(11-13-18)16-30-25-14-20-21(15-28)26-27(4)22(20)31-19-8-6-5-7-9-19/h5-14,28H,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-(hydroxymethyl)-1-methyl-5-phenoxypyrazol-4-yl]methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 139597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).