N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide

C23H23FN4O3 — CID 22228088

IUPACN-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(OCC(C)(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c1-23(2,3)14-31-20-10-7-17(11-15(20)12-25)27-21(29)19-13-26-28(22(19)30-4)18-8-5-16(24)6-9-18/h5-11,13H,14H2,1-4H3,(H,27,29)
InChIKeyGYXHDNVATRWSNB-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.57
Rot. Bonds6

About N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide

N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide (PubChem CID 22228088) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide
PubChem CID22228088
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(OCC(C)(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c1-23(2,3)14-31-20-10-7-17(11-15(20)12-25)27-21(29)19-13-26-28(22(19)30-4)18-8-5-16(24)6-9-18/h5-11,13H,14H2,1-4H3,(H,27,29)
InChIKeyGYXHDNVATRWSNB-UHFFFAOYSA-N
XLogP4.57
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide (CID 22228088) is N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide is COc1c(C(=O)Nc2ccc(OCC(C)(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide?
The InChIKey is GYXHDNVATRWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-23(2,3)14-31-20-10-7-17(11-15(20)12-25)27-21(29)19-13-26-28(22(19)30-4)18-8-5-16(24)6-9-18/h5-11,13H,14H2,1-4H3,(H,27,29).
What are the key properties of N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide?
N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-5-methoxypyrazole-4-carboxamide is sourced from PubChem (CID 22228088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).