N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide

C22H21ClFN3O3 — CID 42793448

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(Cc1ccc(F)cc1Cl)Cc1cccc2c1OCO2
InChIInChI=1S/C22H21ClFN3O3/c1-13-20(14(2)26(3)25-13)22(28)27(10-15-7-8-17(24)9-18(15)23)11-16-5-4-6-19-21(16)30-12-29-19/h4-9H,10-12H2,1-3H3
InChIKeyKJEAQRJDBFWSMJ-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.40
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 42793448) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID42793448
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(Cc1ccc(F)cc1Cl)Cc1cccc2c1OCO2
InChIInChI=1S/C22H21ClFN3O3/c1-13-20(14(2)26(3)25-13)22(28)27(10-15-7-8-17(24)9-18(15)23)11-16-5-4-6-19-21(16)30-12-29-19/h4-9H,10-12H2,1-3H3
InChIKeyKJEAQRJDBFWSMJ-UHFFFAOYSA-N
XLogP4.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 42793448) is N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N(Cc1ccc(F)cc1Cl)Cc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is KJEAQRJDBFWSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-13-20(14(2)26(3)25-13)22(28)27(10-15-7-8-17(24)9-18(15)23)11-16-5-4-6-19-21(16)30-12-29-19/h4-9H,10-12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 42793448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).