N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide

C22H25FN4O2 — CID 110302080

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)N(C)C)cc1
InChIInChI=1S/C22H25FN4O2/c1-26(2)21(16-7-11-18(29-4)12-8-16)14-24-22(28)19-13-20(27(3)25-19)15-5-9-17(23)10-6-15/h5-13,21H,14H2,1-4H3,(H,24,28)
InChIKeyVSHWMAQGWOMQGY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 110302080) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID110302080
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)N(C)C)cc1
InChIInChI=1S/C22H25FN4O2/c1-26(2)21(16-7-11-18(29-4)12-8-16)14-24-22(28)19-13-20(27(3)25-19)15-5-9-17(23)10-6-15/h5-13,21H,14H2,1-4H3,(H,24,28)
InChIKeyVSHWMAQGWOMQGY-UHFFFAOYSA-N
XLogP3.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 45001828
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35997682
5-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 43843573
5-(4-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 93013913
5-(4-methoxyphenyl)-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 46104570
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43843486
N,N-diethyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336301
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-ethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 39866714
N-tert-butyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336303
5-(2-fluoro-4-methoxyphenyl)-1-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 46105032
N-(4-acetamidobutyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110356838
N-(2-benzamidoethyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110309443

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide (CID 110302080) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide is COc1ccc(C(CNC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is VSHWMAQGWOMQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-26(2)21(16-7-11-18(29-4)12-8-16)14-24-22(28)19-13-20(27(3)25-19)15-5-9-17(23)10-6-15/h5-13,21H,14H2,1-4H3,(H,24,28).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).