[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate

C19H16F2IN3O2 — CID 140648507

IUPAC[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(I)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C19H16F2IN3O2/c1-11(12-6-4-3-5-7-12)27-19(26)24-18-14(10-23-25(18)2)13-8-16(21)17(22)9-15(13)20/h3-11H,1-2H3,(H,24,26)/t11-/m1/s1
InChIKeyCWDFZVSZNQLWOS-LLVKDONJSA-N
MW483.26 g/mol
LogP5.28
Rot. Bonds4

About [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate

[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 140648507) has the molecular formula C19H16F2IN3O2 and a molecular weight of 483.26 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID140648507
Molecular FormulaC19H16F2IN3O2
Molecular Weight483.26 g/mol
Exact Mass483.03
IUPAC Name[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(I)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C19H16F2IN3O2/c1-11(12-6-4-3-5-7-12)27-19(26)24-18-14(10-23-25(18)2)13-8-16(21)17(22)9-15(13)20/h3-11H,1-2H3,(H,24,26)/t11-/m1/s1
InChIKeyCWDFZVSZNQLWOS-LLVKDONJSA-N
XLogP5.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.26
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate (CID 140648507) is [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cc(F)c(I)cc2F)cnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is CWDFZVSZNQLWOS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16F2IN3O2/c1-11(12-6-4-3-5-7-12)27-19(26)24-18-14(10-23-25(18)2)13-8-16(21)17(22)9-15(13)20/h3-11H,1-2H3,(H,24,26)/t11-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 483.26 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[4-(2,5-difluoro-4-iodophenyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 140648507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).