methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

C19H13ClF2N4O4 — CID 2745781

IUPACmethyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N4O4/c1-29-18(27)14-9-23-26(16-7-4-12(21)8-15(16)22)17(14)10-24-30-19(28)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H,25,28)
InChIKeyLZZYJYYLAUSNQG-UHFFFAOYSA-N
MW434.79 g/mol
LogP4.17
Rot. Bonds5

About methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate (PubChem CID 2745781) has the molecular formula C19H13ClF2N4O4 and a molecular weight of 434.79 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
PubChem CID2745781
Molecular FormulaC19H13ClF2N4O4
Molecular Weight434.79 g/mol
Exact Mass434.06
IUPAC Namemethyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N4O4/c1-29-18(27)14-9-23-26(16-7-4-12(21)8-15(16)22)17(14)10-24-30-19(28)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H,25,28)
InChIKeyLZZYJYYLAUSNQG-UHFFFAOYSA-N
XLogP4.17
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate (CID 2745781) is methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NOC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The InChIKey is LZZYJYYLAUSNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O4/c1-29-18(27)14-9-23-26(16-7-4-12(21)8-15(16)22)17(14)10-24-30-19(28)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H,25,28).
What are the key properties of methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate has a molecular weight of 434.79 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)carbamoyloxyiminomethyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).