N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide

C13H13ClFN3O3S — CID 99834258

IUPACN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C13H13ClFN3O3S/c1-2-18-7-10(6-16-18)13(19)17-22(20,21)8-9-3-4-11(14)12(15)5-9/h3-7H,2,8H2,1H3,(H,17,19)
InChIKeyYGXAUHKEMRTNQN-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.96
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide

N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 99834258) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide
PubChem CID99834258
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC NameN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C13H13ClFN3O3S/c1-2-18-7-10(6-16-18)13(19)17-22(20,21)8-9-3-4-11(14)12(15)5-9/h3-7H,2,8H2,1H3,(H,17,19)
InChIKeyYGXAUHKEMRTNQN-UHFFFAOYSA-N
XLogP1.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide (CID 99834258) is N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is YGXAUHKEMRTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3S/c1-2-18-7-10(6-16-18)13(19)17-22(20,21)8-9-3-4-11(14)12(15)5-9/h3-7H,2,8H2,1H3,(H,17,19).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide?
N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 345.78 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 99834258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).