N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide

C19H21ClF2IN3O — CID 138495817

IUPACN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)I)nn(C)c1F)C1CC1
InChIInChI=1S/C19H21ClF2IN3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)23)24-25(3)18(15)22/h4,7-8,10,13,17H,5-6,9H2,1-3H3
InChIKeyIXDXKTHNJMAKHE-UHFFFAOYSA-N
MW507.75 g/mol
LogP5.54
Rot. Bonds6

About N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide

N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 138495817) has the molecular formula C19H21ClF2IN3O and a molecular weight of 507.75 g/mol. Its IUPAC name is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID138495817
Molecular FormulaC19H21ClF2IN3O
Molecular Weight507.75 g/mol
Exact Mass507.04
IUPAC NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)I)nn(C)c1F)C1CC1
InChIInChI=1S/C19H21ClF2IN3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)23)24-25(3)18(15)22/h4,7-8,10,13,17H,5-6,9H2,1-3H3
InChIKeyIXDXKTHNJMAKHE-UHFFFAOYSA-N
XLogP5.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.75
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide (CID 138495817) is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide is CC(C)c1ccc(Cl)cc1CN(C(=O)c1c(C(F)I)nn(C)c1F)C1CC1.
What is the InChIKey of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is IXDXKTHNJMAKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2IN3O/c1-10(2)14-7-4-12(20)8-11(14)9-26(13-5-6-13)19(27)15-16(17(21)23)24-25(3)18(15)22/h4,7-8,10,13,17H,5-6,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide?
N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 507.75 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-N-cyclopropyl-5-fluoro-3-[fluoro(iodo)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138495817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).