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

C21H19F4N3O2 — CID 155311134

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O2/c1-12-18(19(29)26-15-6-4-5-14(11-15)21(3,24)25)13(2)28(27-12)16-7-9-17(10-8-16)30-20(22)23/h4-11,20H,1-3H3,(H,26,29)
InChIKeyJNOUAZFBXPOJFX-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.45
Rot. Bonds6

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

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 155311134) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID155311134
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O2/c1-12-18(19(29)26-15-6-4-5-14(11-15)21(3,24)25)13(2)28(27-12)16-7-9-17(10-8-16)30-20(22)23/h4-11,20H,1-3H3,(H,26,29)
InChIKeyJNOUAZFBXPOJFX-UHFFFAOYSA-N
XLogP5.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide (CID 155311134) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is JNOUAZFBXPOJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-12-18(19(29)26-15-6-4-5-14(11-15)21(3,24)25)13(2)28(27-12)16-7-9-17(10-8-16)30-20(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]-3,5-dimethylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 155311134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).