[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate

C19H15F2IN2O2 — CID 167816065

IUPAC[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
SMILESCn1nc(C(F)F)cc1C(=O)OC(c1ccccc1)c1ccccc1I
InChIInChI=1S/C19H15F2IN2O2/c1-24-16(11-15(23-24)18(20)21)19(25)26-17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)22/h2-11,17-18H,1H3
InChIKeyKYSNTPZYODDCBI-UHFFFAOYSA-N
MW468.24 g/mol
LogP4.91
Rot. Bonds5

About [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate

[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate (PubChem CID 167816065) has the molecular formula C19H15F2IN2O2 and a molecular weight of 468.24 g/mol. Its IUPAC name is [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
PubChem CID167816065
Molecular FormulaC19H15F2IN2O2
Molecular Weight468.24 g/mol
Exact Mass468.01
IUPAC Name[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
SMILESCn1nc(C(F)F)cc1C(=O)OC(c1ccccc1)c1ccccc1I
InChIInChI=1S/C19H15F2IN2O2/c1-24-16(11-15(23-24)18(20)21)19(25)26-17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)22/h2-11,17-18H,1H3
InChIKeyKYSNTPZYODDCBI-UHFFFAOYSA-N
XLogP4.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.24
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate (CID 167816065) is [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate is Cn1nc(C(F)F)cc1C(=O)OC(c1ccccc1)c1ccccc1I.
What is the InChIKey of [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is KYSNTPZYODDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2IN2O2/c1-24-16(11-15(23-24)18(20)21)19(25)26-17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)22/h2-11,17-18H,1H3.
What are the key properties of [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
[(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 468.24 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-iodophenyl)-phenylmethyl] 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 167816065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).