N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C20H17ClFN3O3 — CID 3543173

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClFN3O3/c1-11-19(23-20(26)13-6-7-17-18(8-13)28-10-27-17)12(2)25(24-11)9-14-15(21)4-3-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyKTQWWMAHNBOVET-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.32
Rot. Bonds4

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3543173) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3543173
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClFN3O3/c1-11-19(23-20(26)13-6-7-17-18(8-13)28-10-27-17)12(2)25(24-11)9-14-15(21)4-3-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyKTQWWMAHNBOVET-UHFFFAOYSA-N
XLogP4.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 3543173) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KTQWWMAHNBOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11-19(23-20(26)13-6-7-17-18(8-13)28-10-27-17)12(2)25(24-11)9-14-15(21)4-3-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).