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

C20H16F3N3O3 — CID 90393656

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)F)cc1)OC(F)(F)O2
InChIInChI=1S/C20H16F3N3O3/c1-11-9-17-18(29-20(22,23)28-17)10-15(11)13-3-5-14(6-4-13)25-19(27)16-7-8-24-26(16)12(2)21/h3-10,12H,1-2H3,(H,25,27)
InChIKeyMMRVMSNLDTVHOM-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.92
Rot. Bonds4

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

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 90393656) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
PubChem CID90393656
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)F)cc1)OC(F)(F)O2
InChIInChI=1S/C20H16F3N3O3/c1-11-9-17-18(29-20(22,23)28-17)10-15(11)13-3-5-14(6-4-13)25-19(27)16-7-8-24-26(16)12(2)21/h3-10,12H,1-2H3,(H,25,27)
InChIKeyMMRVMSNLDTVHOM-UHFFFAOYSA-N
XLogP4.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.92
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-(1-fluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide (CID 90393656) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3ccnn3C(C)F)cc1)OC(F)(F)O2.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
The InChIKey is MMRVMSNLDTVHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-9-17-18(29-20(22,23)28-17)10-15(11)13-3-5-14(6-4-13)25-19(27)16-7-8-24-26(16)12(2)21/h3-10,12H,1-2H3,(H,25,27).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2-(1-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 4.92, 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-(1-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 90393656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).