N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide

C21H19F2N3O3 — CID 90393705

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O3/c1-12(2)26-17(8-9-24-26)20(27)25-15-6-4-14(5-7-15)16-11-19-18(10-13(16)3)28-21(22,23)29-19/h4-12H,1-3H3,(H,25,27)
InChIKeyMLENUUAIJROICR-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.01
Rot. Bonds4

About N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 90393705) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID90393705
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O3/c1-12(2)26-17(8-9-24-26)20(27)25-15-6-4-14(5-7-15)16-11-19-18(10-13(16)3)28-21(22,23)29-19/h4-12H,1-3H3,(H,25,27)
InChIKeyMLENUUAIJROICR-UHFFFAOYSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 90393705) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)C)cc1)OC(F)(F)O2.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is MLENUUAIJROICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12(2)26-17(8-9-24-26)20(27)25-15-6-4-14(5-7-15)16-11-19-18(10-13(16)3)28-21(22,23)29-19/h4-12H,1-3H3,(H,25,27).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 90393705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).