N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C19H18F2N4O3 — CID 139443085

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cn1
InChIInChI=1S/C19H18F2N4O3/c1-11-16(17(26)23-13-6-4-5-12(9-13)19(2,20)21)18(27)25(24-11)14-7-8-15(28-3)22-10-14/h4-10,16H,1-3H3,(H,23,26)
InChIKeyQWGHASDPDLQLAP-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.18
Rot. Bonds5

About N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443085) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443085
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cn1
InChIInChI=1S/C19H18F2N4O3/c1-11-16(17(26)23-13-6-4-5-12(9-13)19(2,20)21)18(27)25(24-11)14-7-8-15(28-3)22-10-14/h4-10,16H,1-3H3,(H,23,26)
InChIKeyQWGHASDPDLQLAP-UHFFFAOYSA-N
XLogP3.18
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443085) is N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cn1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is QWGHASDPDLQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-11-16(17(26)23-13-6-4-5-12(9-13)19(2,20)21)18(27)25(24-11)14-7-8-15(28-3)22-10-14/h4-10,16H,1-3H3,(H,23,26).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 388.37 g/mol, XLogP of 3.18, 5 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-(6-methoxy-3-pyridinyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).