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

C21H19F4N3O3 — CID 155311228

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F4N3O3/c1-12-17(18(29)26-14-6-4-5-13(11-14)21(2,24)25)19(30-3)28(27-12)15-7-9-16(10-8-15)31-20(22)23/h4-11,20H,1-3H3,(H,26,29)
InChIKeyRSNDRPDAVMMXSS-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.15
Rot. Bonds7

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

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide (PubChem CID 155311228) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide
PubChem CID155311228
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F4N3O3/c1-12-17(18(29)26-14-6-4-5-13(11-14)21(2,24)25)19(30-3)28(27-12)15-7-9-16(10-8-15)31-20(22)23/h4-11,20H,1-3H3,(H,26,29)
InChIKeyRSNDRPDAVMMXSS-UHFFFAOYSA-N
XLogP5.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.15
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-methoxy-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide (CID 155311228) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide is COc1c(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-methoxy-3-methylpyrazole-4-carboxamide?
The InChIKey is RSNDRPDAVMMXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-12-17(18(29)26-14-6-4-5-13(11-14)21(2,24)25)19(30-3)28(27-12)15-7-9-16(10-8-15)31-20(22)23/h4-11,20H,1-3H3,(H,26,29).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-5-methoxy-3-methylpyrazole-4-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 5.15, 7 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-methoxy-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155311228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).