2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

C21H26FN7O3 — CID 123676488

IUPAC2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1
InChIInChI=1S/C21H26FN7O3/c1-27(2)9-10-32-21(31)28-8-7-18(14(11-23)12-28)29-13-17(19(24)30)20(26-29)25-16-5-3-15(22)4-6-16/h3-6,13-14,18H,7-10,12H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyWDQMTKJLICXCII-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.95
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 123676488) has the molecular formula C21H26FN7O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID123676488
Molecular FormulaC21H26FN7O3
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Name2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1
InChIInChI=1S/C21H26FN7O3/c1-27(2)9-10-32-21(31)28-8-7-18(14(11-23)12-28)29-13-17(19(24)30)20(26-29)25-16-5-3-15(22)4-6-16/h3-6,13-14,18H,7-10,12H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyWDQMTKJLICXCII-UHFFFAOYSA-N
XLogP1.95
TPSA129.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate with MolForge

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Related Compounds

2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 140650613
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
(2-methyl-2-pyrazol-1-ylpropyl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134141060
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (CID 123676488) is 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is CN(C)CCOC(=O)N1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is WDQMTKJLICXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3/c1-27(2)9-10-32-21(31)28-8-7-18(14(11-23)12-28)29-13-17(19(24)30)20(26-29)25-16-5-3-15(22)4-6-16/h3-6,13-14,18H,7-10,12H2,1-2H3,(H2,24,30)(H,25,26).
What are the key properties of 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 123676488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).