N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide

C22H21F4N3O3 — CID 155311259

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide
SMILESCCOc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F4N3O3/c1-4-31-20-18(19(30)27-15-7-5-6-14(12-15)22(3,25)26)13(2)28-29(20)16-8-10-17(11-9-16)32-21(23)24/h5-12,21H,4H2,1-3H3,(H,27,30)
InChIKeyQTDYJKMRIVQTIN-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.54
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide (PubChem CID 155311259) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide
PubChem CID155311259
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide
SMILESCCOc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F4N3O3/c1-4-31-20-18(19(30)27-15-7-5-6-14(12-15)22(3,25)26)13(2)28-29(20)16-8-10-17(11-9-16)32-21(23)24/h5-12,21H,4H2,1-3H3,(H,27,30)
InChIKeyQTDYJKMRIVQTIN-UHFFFAOYSA-N
XLogP5.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide (CID 155311259) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide is CCOc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide?
The InChIKey is QTDYJKMRIVQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-4-31-20-18(19(30)27-15-7-5-6-14(12-15)22(3,25)26)13(2)28-29(20)16-8-10-17(11-9-16)32-21(23)24/h5-12,21H,4H2,1-3H3,(H,27,30).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-ethoxy-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155311259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).